lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC1SCCNC1=O)Nc1ccccc1
InChIKey: YYJJDPBXCFGOQT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in presence of AMP-PNP by SPR assay
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 250.32, ALogP 1.25, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CN(C)c1ccc(-c2cccc(N)c2)cc1
InChIKey: LYFZESCMIGUOPB-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 1, PSA 29.26, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2C(=O)O)cc1
InChIKey: WJTQOAHAJQKSTM-WMZHIEFXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 516.6, ALogP 2.56, HBA 6, HBD 2, PSA 130.08, QED 0.47
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCCNCCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1
InChIKey: DYLGPTDXXUWFMK-FDFBEGHPSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to MEK1 (unknown origin) incubated for 1 hr by qPCR based KINOMEscan assay
Measurement: Kd = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1104.13
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: UQXYDNWCQHNLPP-FHWLQOOXSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells pre-incubated for 10 mins in presence of SAM and SAHH before RCC1-6 addition and measured after 15 mins by fluorescence based SAHH-coupled assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 560.66, ALogP -2.09, HBA 7, HBD 10, PSA 265.63, QED 0.06
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2cccc3c2CCN3Cc2cccc([N+](=O)[O-])c2)c(C)c1
InChIKey: LVLMAIUHHIWRLE-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 509.58, ALogP 4.36, HBA 6, HBD 1, PSA 121.06, QED 0.35
Compound (SMILES): c1cnc2c(Nc3ccc4ncncc4c3)n[nH]c2c1
InChIKey: ZCYXXLHBMZVEQJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.28, ALogP 2.64, HBA 5, HBD 2, PSA 79.38, QED 0.58
Compound (SMILES): CC(c1cc(OCC(F)F)ccn1)n1cnc2c(N)nc(Cl)nc21
InChIKey: MMMUNMQNRGXDNZ-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A1 (480 to 820 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cAMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 354.75, ALogP 2.71, HBA 7, HBD 1, PSA 91.74, QED 0.71
Compound (SMILES): O=P(O)(O)C(CO)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: DMXMFPHJMRWKEA-BVGIBNHUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 493.84, ALogP -0.03, HBA 11, HBD 6, PSA 192.31, QED 0.21
Compound (SMILES): C[C@@H](c1cccc(CN)c1)n1cc(Cl)cc(C(N)=O)c1=N.Cl
InChIKey: PIRKVXKOMRREFI-FVGYRXGTSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity Biochemical interaction (Binding assay) EUB0000300bCl ADRA1D
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 304.78, ALogP 1.79, HBA 4, HBD 3, PSA 97.89, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)cc1
InChIKey: CNVIWWXAJYNTGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 3896 nM (pChEMBL 5.409999847412109)
Descriptors: MW 469.34, ALogP 2.88, HBA 7, HBD 2, PSA 128.18, QED 0.53
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(Cl)ccc2OC)[nH]1
InChIKey: GGIFGGZXDOWFGD-RPWUZVMVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 529.13, ALogP 5.95, HBA 5, HBD 2, PSA 87.32, QED 0.31
Compound (SMILES): COc1cccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)nc45)nc23)c1
InChIKey: HTAKNIDVRHLBRP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.62, ALogP 6.15, HBA 7, HBD 3, PSA 134.36, QED 0.23
Compound (SMILES): COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)c2ccco2)cc1
InChIKey: RRECURVJZBDTCU-NYVOZVTQSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta5 subunit using Suc-LLVY-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 = 11960 nM (pChEMBL 4.920000076293945)
Descriptors: MW 529.63, ALogP 3.64, HBA 7, HBD 3, PSA 135.97, QED 0.36
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(C(C)C)ccc2OC)[nH]1
InChIKey: CTWAHLUSZXHMHD-SXOMAYOGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 536.76, ALogP 6.42, HBA 5, HBD 2, PSA 87.32, QED 0.27
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: LAYZTDRTQXNQQB-HWNMGPOWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 1077 nM (pChEMBL 5.96999979019165)
Descriptors: MW 1637.83
Compound (SMILES): N#Cc1cncc(COc2cc(NCc3cccc(-c4ccccc4)c3C(F)(F)F)ccc2CN[C@H](CO)C(=O)O)c1
InChIKey: WHQZXENQVHFQHJ-HHHXNRCGSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 2933 nM (pChEMBL 5.53000020980835)
Descriptors: MW 576.58, ALogP 5.37, HBA 7, HBD 4, PSA 127.5, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(N)=O
InChIKey: TYQLEWRTFIAKIW-FHWLQOOXSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells pre-incubated for 10 mins in presence of SAM and SAHH before RCC1-6 addition and measured after 15 mins by fluorescence based SAHH-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.62, ALogP -0.86, HBA 6, HBD 7, PSA 209.52, QED 0.1
Compound (SMILES): CC(C)Oc1ccc(Oc2nc(=O)n(CCO)c(=O)n2Cc2ccc(Cl)cc2)cc1
InChIKey: NAOFAQKIAWFMDS-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6-BU-1 cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 431.88, ALogP 2.68, HBA 8, HBD 1, PSA 95.58, QED 0.59
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cccs6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: XTSIWTVFIHGEOP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 493.6, ALogP 6.28, HBA 6, HBD 3, PSA 112.24, QED 0.25
Compound (SMILES): Cl.N=C(N)C1(c2nc(-c3ccc(Cn4cc(-c5ccccc5)nn4)cc3)no2)CC1
InChIKey: GPXXBTMQOFJPSY-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingosine as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 385.43, ALogP 3.01, HBA 7, HBD 2, PSA 119.5, QED 0.39
Compound (SMILES): CNC(=O)c1ncn2ccc(Nc3nccc(-n4cc(CN(C)C)cn4)n3)cc12
InChIKey: UAYLWDBQVWXUCN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 391.44, ALogP 1.47, HBA 9, HBD 2, PSA 105.27, QED 0.51
Compound (SMILES): N=C1N[C@H](O)C2C3OC4(O)O[C@@H]([C@@H](O)C2(N1)[C@@H]4O)[C@]3(O)CO
InChIKey: CFMYXEVWODSLAX-IXUBDLNJSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of NaV1.5 (unknown origin)
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 319.27, ALogP -5.31, HBA 9, HBD 9, PSA 187.75, QED 0.23
Compound (SMILES): Cc1ccc([C@@H](C)NC(=O)Cn2nc3ccccn3c2=O)cc1
InChIKey: UBVWQUXLOWAGAY-CYBMUJFWSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 310.36, ALogP 1.68, HBA 5, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)NCCCN2CCCCC2)c2cn[nH]c2n1
InChIKey: BZXXPKDUKFOORH-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 377.49, ALogP 3.54, HBA 4, HBD 2, PSA 73.91, QED 0.64
Compound (SMILES): C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)C[C@@H](NC=O)[C@H]1O
InChIKey: NLFKVOZMPKQXBD-JJYOEPKCSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 482.5, ALogP 3.1, HBA 6, HBD 4, PSA 125.45, QED 0.23
Compound (SMILES): Cc1nc(NC(=O)NCCOCCC(C)(C)C)sc1C#Cc1ccncc1
InChIKey: LLAXZOBGRHVCCF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 386.52, ALogP 3.82, HBA 5, HBD 2, PSA 76.14, QED 0.58
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(C5COCCN5)cc4)ccn23)c2cc(F)cc(F)c2n1
InChIKey: CHWULLAJBAHXQY-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 456.5, ALogP 5.46, HBA 5, HBD 1, PSA 51.45, QED 0.39
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccccc2)CC1
InChIKey: WCUGNCQJDCCMLE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using prephosphorylated polypeptide as substrate incubated for 1 min followed by substrate addition and measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 491.62, ALogP 3.94, HBA 7, HBD 2, PSA 110.44, QED 0.47
Compound (SMILES): Nc1nnc(CCSc2ccc(NC(=O)Cc3ccccc3)nn2)s1
InChIKey: CDOKREKWYRNFJV-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human kidney glutaminase using [3H]-Glutamine as substrate in presence of inhibitor incubated for 45 mins by Perkin Elmer based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.48, ALogP 2.43, HBA 8, HBD 2, PSA 106.68, QED 0.61
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C)CC3=O)cc2n1
InChIKey: FVONZGPYHLVNED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 491.62, ALogP 2.7, HBA 9, HBD 0, PSA 79.62, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccccc5)c4c3)cc2)CC1
InChIKey: QFYNOWRQQZDOJE-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 382.51, ALogP 4.64, HBA 3, HBD 1, PSA 35.16, QED 0.56
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N4CCC(O)CC4)n3)cc12
InChIKey: FWNGIOZXEPPEBU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 309.37, ALogP 2.29, HBA 5, HBD 2, PSA 77.93, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)s1
InChIKey: OUVZWDKJHZAZJK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 692.84, ALogP 6.92, HBA 8, HBD 2, PSA 128.17, QED 0.17
Compound (SMILES): Cc1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N)c6)cc45)nc23)s1
InChIKey: GTAFJBCMRPSYOK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 423.51, ALogP 5.18, HBA 6, HBD 3, PSA 109.16, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C)[C@@H](C)O)C(C)(C)C)C(C)(C)S
InChIKey: MUGPRRKVIYUSFR-FLMSYLTMSA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Binding affinity to C-terminal His6 tagged CAL PDZ domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr using FAM-22 probe by fluorescence polarization based competition assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1647.08
Compound (SMILES): CN(C(=O)[C@@H]1CCCO1)[C@H]1CCN(C(=O)c2ccc(NC(C)(C)C)nc2)C1
InChIKey: GVYXIKUVZHPNFE-HOTGVXAUSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of vanin-1 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 374.49, ALogP 2.14, HBA 5, HBD 1, PSA 74.77, QED 0.87
Compound (SMILES): COc1cccc(-c2cc3c(SCC(=O)O)ncnc3s2)c1
InChIKey: XKIYYGSCLKXOGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 3.54, HBA 6, HBD 1, PSA 72.31, QED 0.57
Compound (SMILES): COc1ccc(-c2cnc3c4nccnc4nn3c2)cc1
InChIKey: ILRZVYHVPUIHRW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.29, ALogP 2.35, HBA 6, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): N[C@@H]1CCCN(c2cc(Nc3ccc(Cl)cc3Cl)n3nccc3n2)C1
InChIKey: QXDUFOFLHGZAQS-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells using AP-AFC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.28, ALogP 3.71, HBA 6, HBD 2, PSA 71.48, QED 0.73
Compound (SMILES): COc1ccc(Nc2cc(-c3ccccc3)cc3c2c(=O)[nH]c2c(OC)c(OC)ccc23)cc1
InChIKey: QTPANJZDIMFYLC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 (110 to 452 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in yeast expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 452.51, ALogP 6.12, HBA 5, HBD 2, PSA 72.58, QED 0.3
Compound (SMILES): CC(=O)NCCNCc1ccc(C(=O)N2CCc3c(-c4ccccc4)cccc32)cc1
InChIKey: RZHVEGFKCLYFRL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 622.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 413.52, ALogP 3.78, HBA 3, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): CCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O
InChIKey: WGESEVVNWGLOMP-KUMCOXFNSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor stably expressed in CHO cell membranes in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 2666.9
Compound (SMILES): CC(C)n1nc2c(c1-c1ccc(F)cc1)CCNCC2
InChIKey: RBYJHELKTYHZNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inverse agonist activity at 5-HT7 receptor (unknown origin) by cAMP functional assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 273.36, ALogP 2.96, HBA 3, HBD 1, PSA 29.85, QED 0.91
Compound (SMILES): COc1ccccc1N1CCN(CCCN(CC2CC2)C(=O)c2ccccc2)CC1
InChIKey: KSFPSARJDILORY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: IC50 = 288.7 nM (pChEMBL 6.539999961853027)
Descriptors: MW 407.56, ALogP 3.76, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): Cl.Fc1ccc(N(CCNCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: UCQDLDIWEUCXTD-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.45, ALogP 5.33, HBA 2, HBD 1, PSA 15.27, QED 0.52
Compound (SMILES): C=CC(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: OPLSTFIYKFJAJW-HZPIKELBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 0.1122 nM (pChEMBL 9.949999809265137)
Descriptors: MW 613.72, ALogP 2.02, HBA 5, HBD 7, PSA 187.04, QED 0.06
Compound (SMILES): COc1cc(-c2csc(Nc3c4c(nn3C)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: TWDNPSYZGHGEIT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 420.54, ALogP 4.67, HBA 8, HBD 1, PSA 69.79, QED 0.51
Compound (SMILES): COc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccc(C)cc43)C(c3ccccc3Cl)C2)cc1
InChIKey: NMGCWCYOCVVMQE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 475.93, ALogP 4.94, HBA 6, HBD 0, PSA 77.04, QED 0.41
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cn(C)nn3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIKey: MPNRAWQJWKZFQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using fluorescein-labeled polyGAT peptide substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.58, ALogP 4.01, HBA 9, HBD 2, PSA 110.51, QED 0.45
Compound (SMILES): O=C(c1ccc(Nc2ccccc2)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: QTIYOLXVWKCNBT-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader assay
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 400.48, ALogP 4.87, HBA 4, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1cccc(Cl)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: FFKAGSMMGAVCAA-UHFFFAOYSA-M
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human Prolyl oligopeptidase expressed in Escherichia coli expression system using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by spectrophotometric analysis
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 446.91, ALogP 5.32, HBA 4, HBD 0, PSA 40.8, QED 0.4
Compound (SMILES): COc1cccc(OCC#Cc2cnc(C(=O)NCC(=O)O)c(O)c2)c1
InChIKey: WQKDRXHUSBTKME-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 356.33, ALogP 1.04, HBA 6, HBD 3, PSA 117.98, QED 0.66
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NC1CCCCCC1
InChIKey: XTQQEYYIKAJNFG-KXTWHKPSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 429.56, ALogP 3.73, HBA 5, HBD 2, PSA 91.76, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CC2SCCNC2=O)cc1F
InChIKey: OEEHRHHPDCRGCF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in presence of AMP-PNP by SPR assay
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 298.34, ALogP 1.39, HBA 4, HBD 2, PSA 67.43, QED 0.88
Compound (SMILES): O=C(NCCO)Nc1nc(N2CCOCC2)c2ccccc2n1
InChIKey: JHIFDUYSGVHVCI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate incubated for 10 mins followed by ATP addition and measured after 30 mins in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 317.35, ALogP 0.58, HBA 6, HBD 3, PSA 99.61, QED 0.76
Compound (SMILES): CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H](NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIKey: CWJITQJBXJAIJW-VQIWEWKSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 553.64, ALogP 2.48, HBA 7, HBD 5, PSA 158.71, QED 0.19
Compound (SMILES): CCCC(C)n1c2cc(N3CCN(C)CC3)c(OC)cc2c(=O)c2c3ccc(C#N)cc3[nH]c21
InChIKey: BVUHUOSWVJZOAY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 457.58, ALogP 4.63, HBA 6, HBD 1, PSA 77.29, QED 0.47
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccccn2c1=O)c1ccc(OC(F)F)c(F)c1
InChIKey: DKNPAUZEOVVOTQ-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 380.33, ALogP 2.11, HBA 6, HBD 1, PSA 77.63, QED 0.71
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)cccc12
InChIKey: KZFZQZATXCDMJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown origin) expressed in Sf9 insect cells using mini-XBP-1 stem-loop RNA as substrate and measured every 2 mins for 50 mins by FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 507.88, ALogP 4.34, HBA 6, HBD 3, PSA 127.07, QED 0.37
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN(C(=O)/C=C/CN(C)C)C3)nc1-c1cnn(C(C)C)c1
InChIKey: SURRDPSGERGIIM-VOTSOKGWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 459.6, ALogP 3.98, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): CN1CCN(c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)CC1
InChIKey: KMTAAPCWBXHPGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 355.46, ALogP 2.63, HBA 5, HBD 0, PSA 45.55, QED 0.72
Compound (SMILES): COc1cc(O)c([C@@H]2O[C@H](CO)C(F)(F)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIKey: BRHAXCOPFBDPDS-IVAOSVALSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as reduction in [14C]-methyl-alpha -D-glucopyranoside accumulation
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 454.42, ALogP 1.55, HBA 8, HBD 4, PSA 117.84, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1cc(Cl)c(F)c(Cl)c1
InChIKey: SZLOHWKYWWRJCH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 362.15, ALogP 3.49, HBA 5, HBD 0, PSA 64.85, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc(F)cc2)nc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c1=O
InChIKey: SVINLXYUDPRQKP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using peptide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 517.49, ALogP 4.61, HBA 7, HBD 2, PSA 115.21, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OC4COC4)CC3)nc12
InChIKey: VLPOZXJGQOPRBW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 421.41, ALogP 2.05, HBA 9, HBD 0, PSA 101.25, QED 0.58
Compound (SMILES): COc1ccc2cc(C(=O)NCCc3cc[n+](Cc4cccc(Cl)c4)cc3)ccc2c1.[Cl-]
InChIKey: YIZRRFAQGJZDLZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.94, ALogP 4.81, HBA 2, HBD 1, PSA 42.21, QED 0.43
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(OC)c(C3CCCNCC3)c2)n1
InChIKey: XAHHWLRJWBHPFE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition G9a (unknown origin)
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 341.46, ALogP 3.44, HBA 6, HBD 3, PSA 71.1, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCC(=O)N[C@@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCNC(=O)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: PCBLSIDUEMBVOX-RLTRTLAUSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 4313.03
Compound (SMILES): COc1ccc(-c2ccc(-n3cnc(C(=O)O)c3)cc2C#N)cc1
InChIKey: QZUFKQHUQDLLMT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate incubated for 3 mins by microplate assay
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 319.32, ALogP 3.12, HBA 5, HBD 1, PSA 88.14, QED 0.8
Compound (SMILES): O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)c1
InChIKey: LQCHLDUASAOIMJ-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 550.71, ALogP 4.34, HBA 5, HBD 2, PSA 84.57, QED 0.3
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(C)(C)F
InChIKey: RMHSPVDIAHEXNT-NSYGIPOTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (282 to 595 residues) expressed in baculovirus infected insect cells incubated for 1 hrs by TR-FRET Lanthascreen assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 468.6, ALogP 4.5, HBA 5, HBD 2, PSA 60.08, QED 0.51
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3cccnn3c2=O)cc1F
InChIKey: GJNXMHUSLXXQOF-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 329.33, ALogP 1.22, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): O=C(N1CCN(Cc2nc3ccccc3n3cccc23)CC1)n1cncn1
InChIKey: NCPUKSPLNYRFDR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using 2-arachidonoyl-[3H]-glycerol as substrate by scintillation counting method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 361.41, ALogP 1.86, HBA 7, HBD 0, PSA 71.56, QED 0.55
Compound (SMILES): COc1cc(SCc2ccc(CN(C)C)o2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: IVWSMDDTFYCVFZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) expressed in baculovirus expression system using Srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 589.14, ALogP 5.94, HBA 10, HBD 3, PSA 121.62, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CCc2ccc(O)cc2)cc1
InChIKey: SQZPIPRGLQWIBA-PGUFJCEWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293 cells assessed as inhibition of ghrelin-induced IP1 response measured after 30 mins by HTRF assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 656.79, ALogP 5.46, HBA 7, HBD 4, PSA 134.16, QED 0.12
Compound (SMILES): Oc1ccc(C(=C(Cn2ccnc2)c2ccc(O)c(F)c2)c2ccc(O)cc2)cc1
InChIKey: IXOMVICDLBGZFI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase incubated for 30 mins using fluorometric substrate 7-methoxy-4-trifluoromethylcoumarin in presence of NADPH cofactor mix by fluorometric assay
Measurement: IC50 = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 402.43, ALogP 4.8, HBA 5, HBD 3, PSA 78.51, QED 0.42
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2cc1OCC(C)(C)OC
InChIKey: UCBNBAHXPCGJCG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 624.64, ALogP 7.76, HBA 8, HBD 2, PSA 107.59, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)NCCn1[se]c2ccccc2c1=O
InChIKey: VKFZXEANTNEIKG-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate incubated for 15 to 60 mins by absorption based analysis
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 341.27
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3cccc(F)c3F)c2)[nH]1)C(C)C
InChIKey: CTJASFNLKKZKMK-QTWSNBRVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 5a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 856.93, ALogP 6.95, HBA 8, HBD 4, PSA 174.64, QED 0.11
Compound (SMILES): Cc1c(Nc2nccc3c(CN4CCCCC4C(=O)O)ccnc23)cccc1-c1ccccc1
InChIKey: PDWPVFMFNAKOIU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 (unknown origin) by ELISA
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 452.56, ALogP 5.79, HBA 5, HBD 2, PSA 78.35, QED 0.39
Compound (SMILES): CCN(Cc1ccccc1)C(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1
InChIKey: AXUHGTFRRCPEOO-JLBKHOIOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21(DE3) assessed as reduction in LTB4 and 5-H(P)ETE formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 557.82, ALogP 9.32, HBA 3, HBD 1, PSA 49.77, QED 0.2
Compound (SMILES): Oc1c(C(c2ccncc2)N2CCCCC2)ccc2ccoc12
InChIKey: GJSGJEFEHZQMOS-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 308.38, ALogP 4.11, HBA 4, HBD 1, PSA 49.5, QED 0.79
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5cccc(OC(F)(F)F)c5)noc4C4CC4)CC3)cc21
InChIKey: DBXCGUUPQHWYTH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 587.57, ALogP 6.83, HBA 7, HBD 1, PSA 89.96, QED 0.21
Compound (SMILES): C#Cc1nc(Nc2ccc(C(N)=O)cc2)nc2[nH]cnc12
InChIKey: PXGGQROMVLUMDQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 278.28, ALogP 1.18, HBA 5, HBD 3, PSA 109.58, QED 0.62
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1Cl)N1CCc2ncnc(Nc3cccc(C(F)(F)F)c3)c2C1
InChIKey: OQOOVUWSBGMCPE-WXMAUWIXSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins under shaking condition followed by substrate addition and measured after 45 mins by fluorescence assay
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 509.32, ALogP 5.65, HBA 5, HBD 2, PSA 82.51, QED 0.35
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2cc(N3CCCCC3)ccc21
InChIKey: OBXJLLZVNUEGNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 340.45, ALogP 3.87, HBA 4, HBD 0, PSA 42.31, QED 0.73
Compound (SMILES): Clc1cccc(COc2ncnc3[nH]cnc23)c1
InChIKey: LNRHVBRKSFFLMP-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 260.68, ALogP 2.59, HBA 4, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): CC1CCN(c2nc(NCC(=O)O)c(C(=O)Nc3ccc4ccccc4c3)s2)CC1
InChIKey: AMMPGVFGPSANLX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 424.53, ALogP 4.28, HBA 6, HBD 3, PSA 94.56, QED 0.55
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC(CCc2ccc3c(n2)NCCC3)C1)c1ccccc1
InChIKey: GHWOXCUYNGDEQZ-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 393.49, ALogP 3.09, HBA 4, HBD 2, PSA 82.53, QED 0.76
Compound (SMILES): Cn1cc(Nc2cc(-c3cccc(NC(=O)CC#N)c3)ncn2)cn1
InChIKey: QITBTULMDCPZHG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 333.36, ALogP 2.47, HBA 7, HBD 2, PSA 108.52, QED 0.74
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/c1nc(CO)cs1
InChIKey: QOVFGAGOWDESGJ-BQYQJAHWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta production
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 419.53, ALogP 2.74, HBA 6, HBD 3, PSA 108.39, QED 0.69
Compound (SMILES): CCc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: GCWXAHYZWZAJLV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by Kinase seeker split luciferase assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 330.43, ALogP 4.1, HBA 5, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): CCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2ccc(NC(C)=O)cc2)c2c(N)ncnc21
InChIKey: BSZBXKTZBWTKEE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 512.55, ALogP 4.22, HBA 9, HBD 2, PSA 133.61, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3ccc(F)cc3C(F)(F)F)C2)n1
InChIKey: SGMJEWLLXUDDIT-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 399.34, ALogP 3.55, HBA 5, HBD 1, PSA 75.55, QED 0.78
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc4ncccc4c3)oc12
InChIKey: SDAWPFZDSWMYJS-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 413.43, ALogP 5.19, HBA 6, HBD 0, PSA 70.79, QED 0.38
Compound (SMILES): Cn1c(-c2csc(N/N=C\c3ccc([N+](=O)[O-])cc3)n2)nc2ccccc21
InChIKey: KWTLAXCJVSMSCW-GRSHGNNSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using ATF-2 as substrate after 1 hr by radiometric based ELISA
Measurement: IC50 = 85.03 nM (pChEMBL 7.070000171661377)
Descriptors: MW 378.42, ALogP 4.05, HBA 8, HBD 1, PSA 98.24, QED 0.32