lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Oc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(C(F)(F)F)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-])C1CCOCC1
InChIKey: WTSXVWLDSXWNTC-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bak derived peptide from Bcl-xL (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 617.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 917.02, ALogP 9.38, HBA 11, HBD 2, PSA 169.23, QED 0.09
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc2F)c2c(N)ncnc21
InChIKey: MGUCSMZMGMTIOE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 570.6, ALogP 5, HBA 8, HBD 2, PSA 117.06, QED 0.3
Compound (SMILES): NC(=O)c1ccc(NS(=O)(=O)c2cccc(-c3n[nH]c4cc(F)ccc34)c2)cc1
InChIKey: CPIXJBLUTUTAEN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK7 expressed in Sf21 cells using JNK1 as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 410.43, ALogP 3.27, HBA 4, HBD 3, PSA 117.94, QED 0.47
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc(Cl)c(Cl)c3)cccc21
InChIKey: PAOCICWCXYFBRD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 362.33, ALogP 5.5, HBA 2, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): C[C@@H]1CN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CCN1c1ccccc1
InChIKey: RVYQNGRWJSISOS-QMRFKDRMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5FAM-LAQAVRSSSRK-5TAMRA (SEQ ID No 3) (Anaspec, custom 34891) by human TACE (R&D SYSTEMS INC., Cat #930-ADB).For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (25 mM Tris pH8.0, 2.5 μM ZnCl2, 0.01% CHAPS) containing TACE (0.05 ng/μL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 5FAM-LAQAVRSSSRK-5TAMRA (5 L, 5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 75 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.45, ALogP 1.49, HBA 4, HBD 2, PSA 81.75, QED 0.77
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\OCc2ccc(Cl)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: TWOUPYQXZCJKOP-BWBFMJMBSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Binding affinity to human P2Y14 expressed in CHO cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.77, ALogP -0.18, HBA 10, HBD 6, PSA 213.13, QED 0.18
Compound (SMILES): Cc1cc(CNC(=O)Nc2cc(C(F)(F)F)nc(OCCO)c2C)nnc1-c1cn(C)nc1C(F)(F)F
InChIKey: HCFGOGOVSUWZQW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 533.43, ALogP 3.62, HBA 8, HBD 3, PSA 127.08, QED 0.4
Compound (SMILES): Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1cc(-c2ccccn2)c(C)s1
InChIKey: LPCZOMPPQPNCTF-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR in human HEK293 cells measured after 5 mins by FLIPR assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.6, ALogP 6.41, HBA 6, HBD 1, PSA 68.01, QED 0.29
Compound (SMILES): COc1cc2c(NCc3ccc(-c4ccc(C(=O)NO)cc4)cc3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: BWJYHTLDDPXNLS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 606.72, ALogP 7.07, HBA 8, HBD 3, PSA 109.09, QED 0.08
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C(Cc3ccccc3)N(Cc3cccnc3)C2=O)cc1
InChIKey: OZLFJKZKCHAKGJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-LeuGlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for incubated for 1 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 11645 nM (pChEMBL 4.929999828338623)
Descriptors: MW 430.46, ALogP 2.78, HBA 5, HBD 2, PSA 102.84, QED 0.34
Compound (SMILES): Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc(C(=O)N(C)C2CC2)c1
InChIKey: WNXICHQGUVCRLB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.28, ALogP 3.47, HBA 5, HBD 3, PSA 99.25, QED 0.52
Compound (SMILES): Nc1nc(Cl)c2nc(O)n(Cc3ccc(Br)cc3F)c2n1
InChIKey: CCUHAWKQXDIYIR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal HSP90alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 372.58, ALogP 2.72, HBA 6, HBD 2, PSA 89.85, QED 0.68
Compound (SMILES): N[C@H](CC(=O)O)Cn1nnc(-c2ccc(OCCc3ccccc3)cc2)n1
InChIKey: KECSQXHYPKPHLE-MRXNPFEDSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 15 mins followed by ionophore stimulation and measured after 15 hrs by EIA assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 367.41, ALogP 1.76, HBA 7, HBD 2, PSA 116.15, QED 0.59
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]1CCN(C1)c1ncnc3c(C)c-2sc13
InChIKey: NOKZPPHIBFZGNL-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.64, ALogP 3.44, HBA 9, HBD 2, PSA 126.41, QED 0.38
Compound (SMILES): CCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1Cl
InChIKey: SHABFUIVPBXKSW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 BD1 (unknown origin) using biotinylated-JQ1 peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.05, ALogP 7.19, HBA 6, HBD 1, PSA 64.59, QED 0.28
Compound (SMILES): CCCCCCNC(CO)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: SUVBTVBVNNHLEO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHO cells harboring beta2-beta-arr assessed as induction of beta-arrestin 2 recruitment using beta-galactosidase as substrate preincubated for 90 mins followed by substrate addition and measured after 60 mins by luminescence assay
Measurement: EC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 304.39, ALogP 2.44, HBA 4, HBD 4, PSA 85.35, QED 0.56
Compound (SMILES): COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1cncc(C)c1
InChIKey: DOMQFIFVDIAOOT-ROUUACIJSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 523.62, ALogP 3.69, HBA 10, HBD 1, PSA 134.01, QED 0.35
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: LTOCIZKLCRDDHX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 436.59, ALogP 3.41, HBA 4, HBD 4, PSA 118.42, QED 0.25
Compound (SMILES): Fc1ccc(-c2cc(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)cc1Cl
InChIKey: KVIXUQNXQSFCPH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.78, ALogP 5.98, HBA 3, HBD 2, PSA 70.25, QED 0.34
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5nccn6ccnc56)CC4)C3=O)c(=O)oc2c1
InChIKey: VZTWGBYUWSOBFR-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 543.63, ALogP 3.12, HBA 9, HBD 1, PSA 116.29, QED 0.28
Compound (SMILES): O=C(O)c1ccc(-c2coc3ncc(-c4ccccc4)cc23)cc1C1CCCC1
InChIKey: GZZXEPJJXLJJEJ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of NanoLuc-fused CAMKK2 (unknown origin) expressed in HEK293 cells after 24 hrs by NanoBRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 383.45, ALogP 6.52, HBA 3, HBD 1, PSA 63.33, QED 0.44
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCOCC(=O)CCOc3cccc2c3)cc1OC
InChIKey: NTCMRSFHPJYIPB-FMXQOUBESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 3877 nM (pChEMBL 5.409999847412109)
Descriptors: MW 787.95, ALogP 7.43, HBA 11, HBD 0, PSA 128.29, QED 0.21
Compound (SMILES): Cn1ncc(Nc2ccc(CN)cc2)c(Cl)c1=O
InChIKey: QKQSWFRGHKVLDP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HIS9-tagged BRD4 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 264.72, ALogP 1.64, HBA 5, HBD 2, PSA 72.94, QED 0.88
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Cn3cc(CCCCN(C)CCCC4c5cc(OC)c(OC)cc5CCN4C)nn3)c2c1
InChIKey: QNQQDGVPEJIAKF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChe using butyrylthiocholine iodide as substrate incubated for 25 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 631.82, ALogP 4.41, HBA 9, HBD 2, PSA 109.77, QED 0.17
Compound (SMILES): Cc1cccc(Cn2ccc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)n2)c1
InChIKey: IXCWIEAIJGSNQZ-HLIPFELVSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 486.55, ALogP 1.03, HBA 10, HBD 3, PSA 162.32, QED 0.37
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: KXUXIJQYOMQECK-OBNPVOHOSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 488, ALogP 5.27, HBA 6, HBD 3, PSA 98.83, QED 0.32
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2cc(F)ccc2[nH]1
InChIKey: ZAYOZHFTZUJARS-HNNXBMFYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 468.22, ALogP 3.04, HBA 3, HBD 4, PSA 102.42, QED 0.43
Compound (SMILES): CC(C)(CCc1ccc(O)cc1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: UNBFLIJNUDFSHO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.03631 nM (pChEMBL 10.4399995803833)
Descriptors: MW 382.46, ALogP 2.97, HBA 5, HBD 5, PSA 105.58, QED 0.43
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCCC2
InChIKey: LMEANLPGOCWAMD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 371.37, ALogP 4.79, HBA 3, HBD 2, PSA 70.25, QED 0.47
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCNCc3ccccc3)cccc21
InChIKey: GNYWHYVCSWQFNZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 701.4 nM (pChEMBL 6.150000095367432)
Descriptors: MW 463.6, ALogP 4.03, HBA 6, HBD 2, PSA 72.36, QED 0.31
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCC1CCN(CC1)c1ccnc3ccc-2cc13
InChIKey: SVVPWFQAOJGFRQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured by LanthaScreen assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 529.62, ALogP 4.07, HBA 7, HBD 2, PSA 113.52, QED 0.38
Compound (SMILES): Cc1ncc(-c2nc(-c3cc(S(=O)(=O)N[C@H]4CC[C@H](O)CC4)ccc3C)cnc2N)s1
InChIKey: IRSBDEIZBPKIFF-SHTZXODSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using L-alpha-phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by Kinase Glo luminescence kinase assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 459.6, ALogP 3.05, HBA 8, HBD 3, PSA 131.09, QED 0.53
Compound (SMILES): CCN(CCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1ccc(COc2cccc(-c3ccc([C@@H](NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)cc3)c2)cc1
InChIKey: ABZHDFXOVJTJLQ-QHYCFBANSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of 125I-cyanopindolol from human adrenergic beta2 receptor
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 850.03, ALogP 7.56, HBA 9, HBD 5, PSA 156.46, QED 0.06
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)N2CC3(COC3)C2)nn1C1CCCC1
InChIKey: OOKDKMPQCBMCCM-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.74, ALogP 3.91, HBA 8, HBD 1, PSA 98.16, QED 0.43
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cc(F)cc(F)c2)c(F)c1
InChIKey: CEHQOJQOJPQSQF-YFUYRHFLSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of N-terminal GST-tagged human AKT2 (120 to 481 residues) expressed in baculovirus infected Sf21 cells incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 414.43, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: VFUSOVNUCLAYBM-VMLCMGRWSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 530.08, ALogP 5.42, HBA 6, HBD 3, PSA 89.18, QED 0.26
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnc(C)nc2)n3CC)C1
InChIKey: HXLMLFBCFQVPOP-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 380.46, ALogP 2.03, HBA 8, HBD 1, PSA 101.72, QED 0.72
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OC(C(=O)NO)c1ccccc1
InChIKey: FQHQUDORUUSLIF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide-AMC as substrate incubated for 1 hr by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP 4.34, HBA 7, HBD 2, PSA 96.81, QED 0.32
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3Cl)n2)C[C@@H]1O
InChIKey: UKXNNPGADCVLBH-CLCXKQKWSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 506.97, ALogP 1.38, HBA 10, HBD 3, PSA 162.32, QED 0.36
Compound (SMILES): Nc1nc(Cl)c2nc(N)n(Cc3ccc(F)c(Cl)c3)c2n1
InChIKey: FKFCCMODCUOPOM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal HSP90alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 327.15, ALogP 2.48, HBA 6, HBD 2, PSA 95.64, QED 0.71
Compound (SMILES): COc1c(-c2ccc(F)cc2F)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
InChIKey: HAAMZKGAFWSTEB-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from FABP5 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 10950 nM (pChEMBL 4.960000038146973)
Descriptors: MW 501.48, ALogP 5.36, HBA 4, HBD 2, PSA 92.7, QED 0.36
Compound (SMILES): CC(C)c1cc(F)cc2c1CC(=O)NS(=O)(=O)c1cnn(c1)C(C)(C)COc1cc-2ccn1
InChIKey: DVCOSEWTNRTCRO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human whole blood assessed as reduction in nigericin-induced IL-1beta level preincubated for 3 hrs followed by nigericin addition and measured after 1 hrs by AlphaLISA assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 472.54, ALogP 3.38, HBA 7, HBD 1, PSA 103.18, QED 0.58
Compound (SMILES): O[C@@H](CNCc1ccccc1)[C@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: SXFRVTNEKMZFOT-ACHIHNKUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.65, ALogP 5.56, HBA 3, HBD 3, PSA 44.29, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C\c2ccc(Cl)cc2)cc1
InChIKey: QHPDCMDQHXVCFX-MFOYZWKCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 337.79, ALogP 1.75, HBA 4, HBD 2, PSA 101.62, QED 0.66
Compound (SMILES): CCCNc1ccc2c3c(cccc13)C(=O)N(CCCC(=O)NO)C2=O
InChIKey: HBSAYEOMBARDFZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 355.39, ALogP 2.54, HBA 5, HBD 3, PSA 98.74, QED 0.4
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: ZAXQEAJPJNIAPN-KRFMAMIKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 958.64, ALogP 2.78, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): COc1ccc(C(C)=O)cc1NC(=O)c1cc(C(=O)NO)ccc1Cl
InChIKey: RHPDEYIVLYNXPS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 362.77, ALogP 2.92, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): COc1ccc2cc1C(=O)NCc1ccc(s1)-c1ncnc3cc(sc13)-c1cnc(OC)c(c1)NS2(=O)=O
InChIKey: NTSRRTDSNYXRJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by LanthaScreen assay
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 565.66, ALogP 4.54, HBA 10, HBD 2, PSA 132.4, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)Cc2nccs2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)nc1
InChIKey: CPDSWMLDQHPUDB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 610.56, ALogP 3.68, HBA 8, HBD 3, PSA 138.35, QED 0.31
Compound (SMILES): Cc1c(Cl)cccc1OCc1[nH]c2nc(-c3ccccc3)nn2c(=O)c1C
InChIKey: XKBQJDMUVHWBMU-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from FABP5 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 23420 nM (pChEMBL 4.630000114440918)
Descriptors: MW 380.84, ALogP 3.93, HBA 5, HBD 1, PSA 72.28, QED 0.58
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCO)C(=O)NCc1ccccc1Cl
InChIKey: BOPKUYSMZZAJBQ-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 489.06, ALogP 5.26, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1cccc2[nH]ncc12
InChIKey: CQISNHNOJSENBH-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10092
Assay: Antagonist activity at human CGRP-2 (8 to 37 residues) expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 522.61, ALogP 3.96, HBA 5, HBD 3, PSA 120.08, QED 0.37
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cccc(F)c43)C[C@@H]21
InChIKey: XNUPGPWBJNYPSC-PXFYCIBDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate incubated for 10 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 411.91, ALogP 5.23, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): CC(C)CNC(=O)CCCC(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2
InChIKey: HWZKKTIQTAYGEA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 224.8 nM (pChEMBL 6.650000095367432)
Descriptors: MW 348.53, ALogP 3.79, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): COc1nn(-c2cnccn2)cc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIKey: DGQZOGNJUMXTRN-NSHDSACASA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 459.39, ALogP 2.7, HBA 10, HBD 1, PSA 125.53, QED 0.47
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4ccc[nH]c4=O)c3C(C1)C2
InChIKey: MFZFTIAUXVYCFV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as a substrate preincubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 547.14, ALogP 7.15, HBA 4, HBD 3, PSA 86.88, QED 0.17
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OC(C)(C)C(=O)NO
InChIKey: SXQWPKQOZAFBIJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide-AMC as substrate incubated for 1 hr by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 3.38, HBA 7, HBD 2, PSA 96.81, QED 0.49
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]2CC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7CC8(CN7C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO8)[nH]6)cc5)cc4)[nH]3)N2C1=O
InChIKey: PYADIRWBEZFPNH-DSNYFJJNSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A infected in HuH-7-Luc/Neo-ET cells assessed as reduction in viral replication measured by Luciferase reporter gene assay
Measurement: EC50 = 1.524 nM (pChEMBL 8.819999694824219)
Descriptors: MW 794.91, ALogP 5.47, HBA 10, HBD 4, PSA 193.1, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C(/CS(=O)(=O)c2ccccc2)c2ccc(Br)cc2)cc1
InChIKey: DXMNNQKTEBVYKD-GFMRDNFCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 536.43, ALogP 2.7, HBA 6, HBD 2, PSA 135.76, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc(-c2n[nH]c3ncc(Br)cc23)c1
InChIKey: KJFGBDYZIORKKA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 331.17, ALogP 3.35, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WJFJMZPLMDARIZ-JVACCQEYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 916.06, ALogP -5.32, HBA 12, HBD 18, PSA 452.72, QED 0.03
Compound (SMILES): Nc1nc(Cl)c2c(n1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)C2
InChIKey: VPULZPFYNNWXPO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal HSP90alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 343.6, ALogP 3.11, HBA 4, HBD 1, PSA 72.11, QED 0.85
Compound (SMILES): Cc1cccc(CNCCOc2cccc3c2[nH]c(=O)n3Cc2ccccc2)c1
InChIKey: HAJBVPAHTUVAOI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 1501 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.48, ALogP 3.85, HBA 4, HBD 2, PSA 59.05, QED 0.45
Compound (SMILES): CCn1ncc2c(F)cc(-c3ccc(C(CC)(CC)c4nnc(C)[nH]4)c(=O)[nH]3)cc21
InChIKey: QNKDNTXTBBMFAT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 408.48, ALogP 4.08, HBA 5, HBD 2, PSA 92.25, QED 0.5
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ccc(F)cc43)C[C@@H]21
InChIKey: QJWFVIVYQTUNSR-DNCGZWEUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate incubated for 10 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 411.91, ALogP 5.23, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: BOADXZOXJDNMTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5CT from human 5-HT7R expressed in human HEK293 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 463.6, ALogP 3.98, HBA 5, HBD 0, PSA 60.93, QED 0.5
Compound (SMILES): Oc1c(F)c(F)cc(-c2nc(-c3ccc(-c4ccsc4)cc3)no2)c1F
InChIKey: RIYSKGFVNNSQLL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in A23187/AA-stimulated human intact neutrophils assessed as reduction in LTB4/5-HETE formation measured after 20 mins by RP-HPLC method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.34, ALogP 5.26, HBA 5, HBD 1, PSA 59.15, QED 0.5
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4cc(F)c(Br)cc4F)CC3)c2n1
InChIKey: FKYJTRSZYAUQIF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 491.38, ALogP 4.48, HBA 5, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): CC(CC(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1)c1ccccc1
InChIKey: YRRYGKYWFQIDQT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 catalytic domain (unknown origin) using UbA10 as substrate incubated with substrate for 75 mins followed by compound addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6788 nM (pChEMBL 5.170000076293945)
Descriptors: MW 439.94, ALogP 3.6, HBA 5, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): CNc1nc(C2CC2)c(-c2ccnc(Nc3cccc(C(=O)NC4CCN(C)CC4)c3)n2)s1
InChIKey: JANDQTUCESQHRD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.61, ALogP 4.09, HBA 8, HBD 3, PSA 95.07, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc1
InChIKey: MHMMSRRCNUZGQH-KWSYBWAHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 612.75, ALogP 3.87, HBA 8, HBD 3, PSA 134.63, QED 0.22
Compound (SMILES): COc1cc(-n2cc(CCCCN)nn2)ccc1-c1nc(CCc2ccc(-c3ccccc3)cc2)cs1.O=C(O)C(F)(F)F
InChIKey: XPBIDFHBORLYDO-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-FLAG-tagged Leishmania infantum TryR dimerization expressed in Escherichia coli BL2(DE3) assessed as reduction in TryR dimer using TS2 as substrate after 16 hrs by ELISA
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 509.68, ALogP 6.13, HBA 7, HBD 1, PSA 78.85, QED 0.22
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCC/C=C/COc3cccc2c3)cc1OC
InChIKey: CJICCQJQZUCWHW-LCWXHYGYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 741.92, ALogP 8.4, HBA 9, HBD 0, PSA 101.99, QED 0.17
Compound (SMILES): O=C(O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccc(Cl)cc2)n1
InChIKey: LIXFMKDDQVDRQF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.7, ALogP 5.91, HBA 3, HBD 1, PSA 55.12, QED 0.55
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3cccnc3)ccc2F)c1
InChIKey: SECDZDWRLPONSX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 538.55, ALogP 5.23, HBA 6, HBD 3, PSA 97.86, QED 0.25
Compound (SMILES): Ic1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(I)cc2)cc1
InChIKey: VJCZDNMFQRHICM-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 597.24, ALogP 5.4, HBA 4, HBD 1, PSA 47.04, QED 0.4
Compound (SMILES): CCCCOc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIKey: SDUXEEOWHQUOQA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 429.51, ALogP 4.63, HBA 5, HBD 1, PSA 76.49, QED 0.53
Compound (SMILES): CCOc1ccc(C(=O)NO)cc1NC(=O)c1ccc(Cl)cc1Cl
InChIKey: JAYJCKDEPAKXQN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 369.2, ALogP 3.76, HBA 4, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(N)(=O)=O
InChIKey: MZIABAQLPQXTPW-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Allosteric modulator activity at human GPR174 by CRA
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.47, ALogP 4, HBA 5, HBD 2, PSA 97.97, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
InChIKey: SBGFSMMTXHUZPP-MCGLDJKNSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to recombinant His-tagged Cbl-b (unknown origin) (39 to 368 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by biofilm interference assay
Measurement: Kd = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 700.64, ALogP -2.6, HBA 10, HBD 9, PSA 304.09, QED 0.08
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccc(C3CC3)cc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: ASWCBBNLAGVQQG-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV08
Assay: Agonist activity at mouse APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 484.57, ALogP 4.01, HBA 8, HBD 1, PSA 107.72, QED 0.49
Compound (SMILES): COc1ccc(C2CC(c3cc(F)cc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: QEXVTTMBUODJLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: IC50 = 4.45 nM (pChEMBL 8.350000381469727)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(Cc4cccc(S(C)(=O)=O)c4)c3n2)cc1
InChIKey: QXZQWTRSWYLAFO-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-blue cells coexpressing NFkappaB-SEAP reporter assessed as reduction in L18-MDP-induced NF-kappaB activation preincubated for 15 mins followed by L18-MDP stimulation and further incubated for 8 hrs by SEAP reporter gene assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 666.63, ALogP 6.68, HBA 9, HBD 1, PSA 106.42, QED 0.16
Compound (SMILES): CC#C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)OC[C@@H]1F
InChIKey: FHQZFPFZPQDYFM-HNAYVOBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wild type APP assessed as reduction in amyloid beta 42 level incubated for 18 hrs by AlphaLISA Assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.36, ALogP 2.08, HBA 7, HBD 2, PSA 111.72, QED 0.72
Compound (SMILES): O=C(CCn1c2ccncc2c2cc(F)ccc21)N1c2ccccc2Sc2ccccc21
InChIKey: GUDOKVFOWONHLZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of recombinant equine BChE by Ellman's method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.52, ALogP 6.55, HBA 4, HBD 0, PSA 38.13, QED 0.32
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(S(C)(=O)=O)c3)nc21
InChIKey: GHIRKOYLRMQNAF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-blue cells coexpressing NFkappaB-SEAP reporter assessed as reduction in L18-MDP-induced NF-kappaB activation preincubated for 15 mins followed by L18-MDP stimulation and further incubated for 8 hrs by SEAP reporter gene assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 475.36, ALogP 4.45, HBA 7, HBD 1, PSA 93.95, QED 0.47
Compound (SMILES): COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: ZCWYMWXQUDCIMC-WFGRIKRVSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1103.4
Compound (SMILES): CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QYYZXEPEVBXNNA-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 524.44, ALogP 3.44, HBA 5, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4[nH]cc(-c5cnn(C)c5)c4c3N(C)C2=O)c1F
InChIKey: NPGYONKUZUAQBC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 454.44, ALogP 3.84, HBA 6, HBD 1, PSA 88.51, QED 0.51
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3c(C)nc4ccc(F)cc43)C[C@@H]21
InChIKey: NECGITWPQWCZSJ-MZSWFSNMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO by QPatch assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 425.94, ALogP 5.54, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): O=C(CCCCCCCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: LEMAWFGKUOAYFC-LSXRPJQPSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1035.3
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: PRXDKQXVDAQOOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 379.46, ALogP 0.99, HBA 5, HBD 1, PSA 100.78, QED 0.86
Compound (SMILES): O=C(CCCOc1ccc(CC(=O)Nc2cc(C3CCC3)[nH]n2)cc1)NCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: BEYPVZLSMWIZRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 683.77, ALogP 3.43, HBA 9, HBD 5, PSA 191.69, QED 0.11
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: KDWBGQNKDSYKCT-NPZFNFPTSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin)
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 487.01, ALogP 5.87, HBA 5, HBD 3, PSA 85.94, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QTECJQOZTQHYKR-AHMTVAMISA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 674.89, ALogP 2.12, HBA 8, HBD 6, PSA 176.15, QED 0.09
Compound (SMILES): CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)ncnc2c1
InChIKey: MMVLETOTGHDVPQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length GST-AURKB using tetra(-LRRASLG) peptide as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 526.07, ALogP 5.37, HBA 8, HBD 3, PSA 104.3, QED 0.23