lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(Nc2ccc(-c3ccc(Cl)cc3)cc2)[nH]c(=O)n1O
InChIKey: LGFBJZJIXJDDDV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 329.74, ALogP 2.84, HBA 5, HBD 3, PSA 87.12, QED 0.64
Compound (SMILES): COc1cccc(C(=O)Cn2cnc3ccccc32)c1
InChIKey: ORCOJUWYWLCLIJ-UHFFFAOYSA-N
Target: Testis-specific chromodomain protein Y 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F8
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDY1 (1 to 65 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.3, ALogP 2.93, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): Cc1cc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)ccn1
InChIKey: MNGVYJXTKAOVTA-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 406.52, ALogP 2.99, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): Cl.O=C(O)C1CCCN(CCO/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: AILJISZBVRATFZ-KEJAMGHHSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT-3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by scintillation counting analysis
Measurement: IC50 = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 421.32, ALogP 4.81, HBA 4, HBD 1, PSA 62.13, QED 0.4
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1cccc(Cl)c1Cl.Cl
InChIKey: SUJXBDJLOIDKBO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 472.46, ALogP 6.5, HBA 2, HBD 2, PSA 48.13, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1C(=O)O
InChIKey: FICCUPYHHFFCIM-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of CA-induced increase in calcium influx incubated for 10 mins prior to CA addition by Fluo-4-AM dye based fluorescence assayy
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.73, ALogP 3.69, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cn1cc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)ccc2F)cn1
InChIKey: JIQQUTLHGNCQEO-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.34, ALogP 1.51, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): COc1cccc(N2CCN(CCCCCCN3C(=O)c4ccccc4S3(=O)=O)CC2)c1
InChIKey: PBVURPVGJYNWJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from full length human cloned 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 457.6, ALogP 3.22, HBA 6, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): O=C(OCCc1ccc2c(c1)OCO2)N(c1ccccc1)C1CN2CCC1CC2
InChIKey: MYODZQJNSSBKEB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 394.47, ALogP 3.7, HBA 5, HBD 0, PSA 51.24, QED 0.77
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2sc(-c3ccco3)nc12)c1ccccc1
InChIKey: BTDPUZHZCQINFZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.45, ALogP 5.27, HBA 6, HBD 1, PSA 80.91, QED 0.45
Compound (SMILES): COc1c(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)csc1C(N)=O
InChIKey: QISPCHIVQPQHBT-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of C-terminal nanoluciferase-fused ALK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition by NanoBRET assay
Measurement: IC50 = 2811 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.53, ALogP 3.3, HBA 6, HBD 2, PSA 80.48, QED 0.68
Compound (SMILES): O=C(NCC1CC1)c1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIKey: BYGZCGOGQACGKA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon expressed in baculovirus expression system using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 515.54, ALogP 3.44, HBA 6, HBD 3, PSA 106.25, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cc1.Cl.Cl
InChIKey: NGEBQJGZUQUJHR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells incubated for 1 hr by luminescence based assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 422.55, ALogP 2.81, HBA 7, HBD 1, PSA 107.19, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(OCCCCN2CCCCC2)cc1)c1ccc(OCCCCN2CCCCC2)cc1O
InChIKey: AYQQQEJLVLPUBT-QGOAFFKASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 534.74, ALogP 6.58, HBA 6, HBD 1, PSA 62.24, QED 0.16
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: UTGZBXOXPAIMOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE assessed as inhibition constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Lineweaver-Burk plot analysis
Measurement: Ki = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 631.87, ALogP 8.61, HBA 6, HBD 1, PSA 72.28, QED 0.12
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIKey: ANNKSEHPPUSPLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 356.86, ALogP 2.38, HBA 4, HBD 2, PSA 103.25, QED 0.8
Compound (SMILES): COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F
InChIKey: WNEILUNVMHVMPH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 staining based microscopic analysis
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 561.51, ALogP 6.04, HBA 7, HBD 2, PSA 89.78, QED 0.24
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5cccc(OC)c5)CC4)cc3)[nH]c2c1=O
InChIKey: YKOORYUATMJZNO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human A1 adenosine receptor expressed in CHO cell membranes measured after 90 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 524.6, ALogP 2.01, HBA 8, HBD 2, PSA 133.39, QED 0.38
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: WCMQEPUDHFATFM-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using Ser/Thr 16 as substrate after 60 mins by Z-LYTE activity assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 478.64, ALogP 4.54, HBA 7, HBD 1, PSA 73.83, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: SXIFJSHGLQMOET-GECFALDLSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant KLK7 (unknown origin) expressed in Pichia pastoris X-33 cells using p-NA peptide as substrate measured every 10 secs for 300 secs by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1512.83
Compound (SMILES): CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1
InChIKey: PXQATVYJKMMHAU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Chemotaxis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 451.48, ALogP 2.78, HBA 7, HBD 1, PSA 106.84, QED 0.5
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4cc(F)ccc4C3)c3cc(Br)ccc32)C1
InChIKey: SGFLLRQDMOQUFI-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EGF addition by luminescence based assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 539.41, ALogP 3.25, HBA 4, HBD 1, PSA 74.65, QED 0.51
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)OC(C)(C)C
InChIKey: AYHIIPXNEIYSCP-YFNKSVMNSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 762.77, ALogP 3.17, HBA 12, HBD 6, PSA 277.41, QED 0.03
Compound (SMILES): Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)(C)C)C3c3ccccc3OCCO)cc2)no1
InChIKey: QJLZVQJRDNURDX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.52, ALogP 3.93, HBA 8, HBD 2, PSA 125.99, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(C(c2ccccn2)N2CCN(C(C)(C)C)CC2)cc(C(C)(C)C)c1O
InChIKey: UDNYKXHBXWUVQU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged wild type IDH1 (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 437.67, ALogP 5.89, HBA 4, HBD 1, PSA 39.6, QED 0.65
Compound (SMILES): COc1cc(F)cc2c1nnc1c2c(-c2ccncc2C)nn1C
InChIKey: BEHIYTQDLXFKJV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human GST-tagged PDE3A (484 to end residues) using cAMP as substrate measured after 60 mins
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 323.33, ALogP 3.03, HBA 6, HBD 0, PSA 65.72, QED 0.57
Compound (SMILES): N#Cc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)nc1
InChIKey: GONXKSIPTDHRRR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver microsome CYP2C9 using diclofenac as substrate incubated for 5 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 467.88, ALogP 3.42, HBA 8, HBD 2, PSA 133.86, QED 0.41
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2cc1CNc1cccn(C2CC2)c1=O
InChIKey: DHDHUTUALAFFMG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: In Vitro Biochemical Assay: Please see paper.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.8, ALogP 3.29, HBA 4, HBD 2, PSA 66.89, QED 0.76
Compound (SMILES): CNC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: RCPUILDBAFKLMC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 506.64, ALogP 2.96, HBA 8, HBD 3, PSA 111.3, QED 0.38
Compound (SMILES): CCN(CCCCCOc1ccc(C(C)=O)c(O)c1)Cc1ccccc1
InChIKey: WNVWGMFGWQAZCS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide incubated for 15 mins as substrate by Ellman's method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 355.48, ALogP 4.67, HBA 4, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): Cc1cc(C)c2c(c1)OC[C@@]1(C)NCC[C@@H]21
InChIKey: SXDNKQKMHDBAAG-SMDDNHRTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma1 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 217.31, ALogP 2.53, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): Nc1nc2c(C(=O)NCc3ccccc3)cc(O)c(O)c2s1
InChIKey: PLMVVSCYPQNTMH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 315.35, ALogP 2.22, HBA 6, HBD 4, PSA 108.47, QED 0.55
Compound (SMILES): CCCCCn1c(C(=O)N[C@H](C(N)=O)C(C)(C)C)cc2ccccc21
InChIKey: RRNTUAVQXTZQAI-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 3.46, HBA 3, HBD 2, PSA 77.12, QED 0.76
Compound (SMILES): NCc1ncc(S(=O)(=O)C2CCCCC2)s1
InChIKey: OUUMRRPPHLTBSN-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 1 hr followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 260.38, ALogP 1.71, HBA 5, HBD 1, PSA 73.05, QED 0.9
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCC(O)C2)ccc1C
InChIKey: PONPXMDPXUKJAO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human THP1 cells using H-Gly-Phe-AFC as substrate preincubated for 4 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 558.68, ALogP 4.38, HBA 9, HBD 3, PSA 102.43, QED 0.33
Compound (SMILES): CN(C1CCCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O
InChIKey: GXPJIBZBTOUYII-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 518.67, ALogP 1.42, HBA 11, HBD 1, PSA 130.67, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)n2)cc1
InChIKey: AUIDVLAIFVQAEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 518.9 nM (pChEMBL 6.289999961853027)
Descriptors: MW 539.41, ALogP 3.05, HBA 9, HBD 4, PSA 164.46, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccc(OCCCCN2CCc3ccccc3C2)c1)c1ccccc1O
InChIKey: SXCBXTMLACVLPO-CCEZHUSRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 427.54, ALogP 5.51, HBA 4, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): O=c1[nH]c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2)[nH]1
InChIKey: QVRTZFVIRFITBG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to human recombinant DPP4 (39 to 766 residues) at 5 uM by isothermal titration calorimetry
Measurement: Kd = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 326.36, ALogP -0.13, HBA 6, HBD 3, PSA 98.81, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CCCC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HHGDUTJHZKFJND-IVCMQURDSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at GFP-tagged neuropeptide Y4R (unknown origin) expressed in HEK293T cells assessed as beta-arrestin2 recruitment measured after 60 mins by H33342 staining-based imaging method
Measurement: EC50 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1706.04
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CCCCCC(=O)Nc2ccccc2N)CC(=O)NC2CCCCC2)c1
InChIKey: NUUAPTZQDCCEPP-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-acetyl)-AMC as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 492.66, ALogP 4.98, HBA 4, HBD 3, PSA 104.53, QED 0.3
Compound (SMILES): O=C(Nc1cc2cc[nH]c2cn1)c1ccc(F)c(Cl)c1
InChIKey: XPSVDJCQOLKLRJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat liver MAO-B using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by resorufin-based fluorescence assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2OCCO[C@H]2c2ccccc2)CC1
InChIKey: GWNABLDNNOYTMC-YADHBBJMSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1D adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 368.48, ALogP 2.97, HBA 5, HBD 0, PSA 34.17, QED 0.81
Compound (SMILES): CC(C)(C)Cc1nsc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: JLGJJZWNRPZYGH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 337.45, ALogP 4.9, HBA 5, HBD 2, PSA 66.49, QED 0.56
Compound (SMILES): CCCCCCCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(O)c1
InChIKey: KWFVMJNPGGSBRM-PMERELPUSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 deacetylase activity using acetylated H3K9 as substrate preincubated for 15 mins followed by substrate addition and measured after 3 mins by UV-HPLC analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 598.85, ALogP 7.18, HBA 5, HBD 5, PSA 111.72, QED 0.08
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)C1CSSC1
InChIKey: UTVGMDHMDAFOBZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of probe binding to EGFR L858R mutant (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 595.12, ALogP 7.57, HBA 8, HBD 2, PSA 96.27, QED 0.19
Compound (SMILES): CN1CCC(CNC(=O)c2cccc(C(=O)NO)c2)(c2nc(-c3ccccc3)cs2)CC1
InChIKey: KVCVQVLJDBCJRE-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 450.56, ALogP 3.32, HBA 6, HBD 3, PSA 94.56, QED 0.4
Compound (SMILES): CCOc1cc2c(N[C@H](C)c3ccc(F)cc3)nc(C)nc2cn1
InChIKey: KHAYGPSTXVIRRL-LLVKDONJSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 10 mins in presence of EDA-GTP-Dy647P1 by HTRF assay
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.38, ALogP 4.04, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)c(C(N)=O)c2N)C1
InChIKey: YQUQOLJFVODMTO-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in anti-CD3/CD28-stimulated human CD4-positive T cells assessed as reduction in cell proliferation pretreated for 30 mins followed by anti-CD3/CD28-stimulation and measured after 3 days by [3H]-thymidine incorporation assay
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 436.9, ALogP 3.79, HBA 7, HBD 2, PSA 123.19, QED 0.59
Compound (SMILES): O=C(NCc1ncccc1Cl)c1coc(CCNCCc2nc3ccccc3[nH]2)n1
InChIKey: SKSNAUPVYZVREK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 424.89, ALogP 2.9, HBA 6, HBD 3, PSA 108.73, QED 0.36
Compound (SMILES): O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cc[nH]n1
InChIKey: FAGGWGJTJJMQQE-QINSGFPZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mins by fluorescence assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 442.44, ALogP 5.37, HBA 4, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@](O)(CN)C2)c(Cl)c1
InChIKey: TVOGDPWVBCCZIN-ROUUACIJSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK/AC9 cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10 mins followed by agonist addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 490.39, ALogP 1.4, HBA 7, HBD 2, PSA 141.56, QED 0.65
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)c(C3CC3)c2)no1
InChIKey: AHUDPASSTZLZOH-FYZYNONXSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant human SphK1 expressed in baculovirus infected Sf9 cells assessed as decrease in [33P]SIP production using varying level of D-erythro-sphingosine as substrate in presence of [gamma33P]-ATP by scintillation proximity assay
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 471.48, ALogP 5.24, HBA 5, HBD 2, PSA 101.26, QED 0.38
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN([C@@H]2CCc4ccccc42)C3)n(C)c1=O
InChIKey: RPKMNDYYVDIVKP-CQSZACIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from A1 receptor in rat brain cortex membranes by liquid scintillation counting method
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 351.41, ALogP 0.94, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): COc1cccc(-c2nc(NCc3ccc(/C=C/C(=O)NO)cc3)cc3c2[nH]c2ccccc23)c1
InChIKey: SITDVMGRGUKXIB-BUHFOSPRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins and measured after 30 mins by fluorescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 464.53, ALogP 5.52, HBA 5, HBD 4, PSA 99.27, QED 0.14
Compound (SMILES): Cc1cnc(Nc2cc(F)c(N3CCOCC3)c(F)c2)nc1-c1cc2c(o1)CCN(S(C)(=O)=O)C2
InChIKey: IKRKIGMNIAIYNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF-1 cells assessed as reduction in GM-CSF-induced cell proliferation
Measurement: IC50 = 405.4 nM (pChEMBL 6.389999866485596)
Descriptors: MW 505.55, ALogP 3.22, HBA 8, HBD 1, PSA 100.8, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: BIFVNBXUTVXPMR-CJVIYUEVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 3544.15
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NC)cc3OCCO)nc2N1C1CCCC1
InChIKey: FTVMYIRRFFYFIH-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of recombinant human GST-tagged PLK3 (58 to 340 residues) expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 43.78 nM (pChEMBL 7.360000133514404)
Descriptors: MW 486.55, ALogP 2.59, HBA 8, HBD 3, PSA 119.92, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2cccc(F)c2F)C3)n(C)c1=O
InChIKey: HTJKDXYAUTYQGL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from A1 receptor in rat brain cortex membranes by liquid scintillation counting method
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 375.38, ALogP 0.77, HBA 7, HBD 0, PSA 65.06, QED 0.68
Compound (SMILES): CNc1nc2c(c(-c3ccc4oc(N)nc4c3)nn2C(C)C)c(=O)[nH]1
InChIKey: BSEBEVLEWXFPEJ-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 339.36, ALogP 2.13, HBA 8, HBD 3, PSA 127.65, QED 0.52
Compound (SMILES): O=C(NCc1ccccc1F)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: VCBXBSRLEDSINM-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 409.49, ALogP 3.42, HBA 5, HBD 3, PSA 82.7, QED 0.39
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCOCCOCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: QWAXIXJFJWHJOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay
Measurement: Ki = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 663.86, ALogP 7.08, HBA 8, HBD 1, PSA 90.74, QED 0.11
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: CUVOTSQEZSGWBZ-LPCSYZHESA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62600
Assay: Inhibition of nNOS in Wistar rat cortical homogenates incubated for 30 mins
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 511.71, ALogP 6.03, HBA 4, HBD 4, PSA 95.83, QED 0.16
Compound (SMILES): N#CCC(=O)Nc1csc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: BNLWAFFDFNDXKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Induction of human c-ABL phosphorylation at Y245/Y412 residues in bacmam-induced HEK-MSR2 cell lysates by in-cell Western blot analysis
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.19, ALogP 4.57, HBA 3, HBD 1, PSA 52.89, QED 0.9
Compound (SMILES): CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccc(OS(N)(=O)=O)cc1
InChIKey: SJRBAZVUQDKBBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.4, ALogP 1.87, HBA 7, HBD 1, PSA 145.2, QED 0.59
Compound (SMILES): O=C(NO)C(c1ccc(-c2ncc(C(F)(F)F)cn2)cc1)c1ccccc1F
InChIKey: LMGDHGQJJLEAPQ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Binding affinity to HDAC4 catalytic domain (648 to 1057 residues) (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 391.32, ALogP 3.94, HBA 4, HBD 2, PSA 75.11, QED 0.4
Compound (SMILES): Nc1nc(Cl)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: DESIWVJHLARCRX-KQYNXXCUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of native CD73 in human MDA-MB-231 cell membrane preparations [3H]AMP as substrate incubated for 25 mins by scintillation counting method
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 459.68, ALogP -0.98, HBA 11, HBD 6, PSA 223.37, QED 0.23
Compound (SMILES): CC(=O)N1CCN(C(=O)C2(NC(=N)Nc3ccc(C)cc3)CCCCC2)CC1
InChIKey: NFVVPTQVHGBUAA-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Competitive inhibition of recombinant human C-terminal His6-tagged ERAP1 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using varying levels of L-pNA as substrate incubated for 1 hr and measured for 5 to 10 mins by fluorescence-based Michaelis-Menten equation analysis
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 385.51, ALogP 2.32, HBA 3, HBD 3, PSA 88.53, QED 0.55
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5c(c4)OCO5)n[nH]3)cc2)CC1
InChIKey: OKFAZZUSWJWRJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly(Glu,Tyr) 4:1 as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 419.49, ALogP 3.56, HBA 6, HBD 3, PSA 91.51, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3ncnc(N4CCC[C@H](C(=O)N5CCN(C)CC5)C4)c3c2)cn1
InChIKey: DZQVHAFGMMDEPH-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as reduction in ADP formation using phosphatidyl inositol as substrate after 30 to 60 mins by TR-FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 446.56, ALogP 2.69, HBA 7, HBD 0, PSA 74.69, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O
InChIKey: VAOAZDOIIIEPGZ-JCYZGBPUSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of C-terminal His6-tagged unlinked Zika virus NS2B-NS3 protease domain expressed in Escherichia coli Bl21(DE3) using Bz-Nle-Lys-Lys-Arg-AMC as substrate after 30 mins by fluorophotometric method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1576.88
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(I)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: GDKPDNHXUQZPOR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from recombinant human A3 adenosine receptor expressed in CHO cell membranes measured after 45 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 620.47, ALogP 2.61, HBA 7, HBD 2, PSA 124.16, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIKey: OQNRYQMRIGYPGK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells assessed as reduction in auto-PARylation using histone as substrate measured after 45 mins in presence of biotinylated-NAD+ by ELISA
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 340.43, ALogP 1.98, HBA 5, HBD 1, PSA 61.46, QED 0.93
Compound (SMILES): O=C(CCCCCCCNC(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)NO
InChIKey: IUQBJPLGIIVXFD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) expressed in Escherichia coli using BML-KI-178 as substrate preincubated up to 3 hrs and measured after 35 mins by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 442.54, ALogP 4.56, HBA 6, HBD 5, PSA 118.89, QED 0.18
Compound (SMILES): COc1cccc(OC)c1-c1cccc(Nc2cc(=O)n(O)c(=O)[nH]2)c1
InChIKey: RLSSIMDTXVXYRT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of HIV1 reverse transcriptase using poly(rA)-oligo(dT)16 and [3H]-TTP incubated for 20 mins by liquid scintillation spectrometry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 355.35, ALogP 2.2, HBA 7, HBD 3, PSA 105.58, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)Nc1ccccc1C(=O)O
InChIKey: ULJYMNHMDLMTMC-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of CA-induced increase in calcium influx incubated for 10 mins prior to CA addition by Fluo-4-AM dye based fluorescence assayy
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.18, ALogP 3.8, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CC(C)NCC(O)COc1ccccc1CCCSCC(=O)NCCOCCOCCNC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O
InChIKey: GNTBQOIXPDGMJM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human recombinant beta2 adrenoreceptor expressed in CHOK1 cells incubated for 30 mins by HTRF
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 685.79, ALogP 0.09, HBA 11, HBD 7, PSA 230.05, QED 0.07
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc(F)cc1
InChIKey: CVJMUMOSXWYGMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 377.4, ALogP 2.11, HBA 5, HBD 1, PSA 102.06, QED 0.88
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCC1)N=C(C1CCCCC1)CN=C2NC1CCN(C(C)C)CC1
InChIKey: CEYUGMZUIYBLTQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Competitive inhibition of recombinant human G9a using biotinylated-Histone H3 peptide (1 to 21 residues) as substrate after 30 mins in presence of varying concentration of SAM by Lineweaver-Burk plot analysis
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 523.77, ALogP 5.44, HBA 7, HBD 1, PSA 61.69, QED 0.44
Compound (SMILES): CCOc1cccc(CNC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: GMIZJSJFNDLUOV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of C-terminal 4His-tagged CYP2D6 (unknown origin) expressed in Escherichia coli by spectrophotometric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 332.4, ALogP 4.08, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)NN)CC1=O
InChIKey: QKRANWMIHBZHSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) by DSF-based fluorescence thermal shift assay
Measurement: Kd = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 326.38, ALogP -0.71, HBA 5, HBD 3, PSA 135.59, QED 0.38
Compound (SMILES): CCCCC(C(=O)Nc1ccc(Cl)cc1)n1nc(C)cc(Cc2ccccc2OC)c1=O
InChIKey: WAYQJMZLTQEUPE-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Biased agonist activity at human FPR2 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 453.97, ALogP 5.17, HBA 5, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)C1CCCCC1
InChIKey: ADZJIEUIYRWVJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 481.43, ALogP 2.73, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): COc1cc(N(CC2CC2)c2ccc(Cl)c3ccccc23)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: GAJVRXZWMXIAIF-OALUTQOASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in Escherichia coli using coumarin based substrate by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.92, ALogP 5.35, HBA 5, HBD 1, PSA 79.73, QED 0.47
Compound (SMILES): N#Cc1ccc(N2CCC(Nc3cc(Nc4cnccn4)ncc3C(N)=O)CC2)nc1
InChIKey: AHKJLHKIXKMIAD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 10 mins by Rb efflux assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 415.46, ALogP 2.06, HBA 9, HBD 3, PSA 145.74, QED 0.55
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)c(Cc1ccc(F)cc1)cn2CCCCCCC(=O)NO
InChIKey: RQYNXNGSTYGHRK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 463.55, ALogP 6.1, HBA 5, HBD 2, PSA 80.29, QED 0.17
Compound (SMILES): CC(C)CC(NC(=O)c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1)C(=O)N(C)N(C)C#N
InChIKey: MKAMNFYJFXAVNX-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant His-tagged human cathepsin K expressed in Escherichia coli
Measurement: Ki = 7.21 nM (pChEMBL 8.140000343322754)
Descriptors: MW 456.57, ALogP 2.69, HBA 6, HBD 1, PSA 110.58, QED 0.37
Compound (SMILES): CNCC#Cc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1
InChIKey: VPIZCATWBQGZCY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 315.37, ALogP 2.61, HBA 3, HBD 2, PSA 50.94, QED 0.85
Compound (SMILES): c1cnc2c(Nc3ccc4c(C5CCCC5)noc4c3)n[nH]c2n1
InChIKey: YBYJCNBWSAQMHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK cells co-expressing GIRK1/2 assessed as increase in glutamate-induced thallium flux preincubated for 140 secs followed by glutamate addition and measured after 2.5 mins by FluoZin-2-AM dye based fluorescence assay
Measurement: EC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 320.36, ALogP 3.9, HBA 6, HBD 2, PSA 92.52, QED 0.59
Compound (SMILES): N#Cc1ccc(-c2nc(-c3ccc(S(N)(=O)=O)cc3)no2)cc1
InChIKey: FXFZYRWPWIGSQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 326.34, ALogP 1.92, HBA 6, HBD 1, PSA 122.87, QED 0.78
Compound (SMILES): COc1ccc(Cn2c(=O)n(C)c3c4cc(-c5cnc6ccccc6c5)ccc4ncc32)cc1
InChIKey: HVYJBSUHDFURHA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kalpha using PIP2 as substrate after 1 hr
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 446.51, ALogP 5.16, HBA 6, HBD 0, PSA 61.94, QED 0.38
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]3CCCN3C(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: QJETWCFGSMIKHY-DCMLMJKOSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 4012.87
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)cc1
InChIKey: XOASJKGXHOCTTO-DEDYPNTBSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 372.45, ALogP 1.7, HBA 5, HBD 2, PSA 104.86, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(-c3nnn(-c4ccc(S(N)(=O)=O)cc4)c3-c3ccccc3)[nH]2)cc1
InChIKey: HOPVSRNSCNPCBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 151.1 nM (pChEMBL 6.820000171661377)
Descriptors: MW 531.62, ALogP 3.65, HBA 9, HBD 2, PSA 149.51, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)NCC(=O)O
InChIKey: CUQFEHKORVQEQE-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to alpha5beta1 integrin receptor (unknown origin) incubated fro 30 mins by competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 208.22, ALogP 1.2, HBA 2, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): C#CCNc1ccc(S(N)(=O)=O)cc1
InChIKey: HPRYFTLQNXBKDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 415.9 nM (pChEMBL 6.380000114440918)
Descriptors: MW 210.26, ALogP 0.38, HBA 3, HBD 2, PSA 72.19, QED 0.71