lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cncc3cc[nH]c23)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: URDFUHGRNODWHA-BOXHHOBZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 514.44, ALogP 4.58, HBA 5, HBD 2, PSA 81.33, QED 0.41
Compound (SMILES): CCc1ccn(-c2cccc(CN[C@H]3CCC[C@H](Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)c1C
InChIKey: YBJGEWMEAJHWTP-ZEQRLZLVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 455.61, ALogP 5.1, HBA 5, HBD 3, PSA 74.74, QED 0.36
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(C(F)(F)F)cc1)N(C(=O)CCl)c1ccc([N+](=O)[O-])cc1N2
InChIKey: JUOUNMAXSWHENZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 479.84, ALogP 5.36, HBA 5, HBD 1, PSA 92.55, QED 0.36
Compound (SMILES): COc1ccc(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1O
InChIKey: OGCAKNCMKMHIKL-AHKZPQOWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 555.7, ALogP 2.96, HBA 7, HBD 4, PSA 142.19, QED 0.24
Compound (SMILES): CC(c1ccc2c(-c3cnn(C)c3)cc(C(N)=O)nc2c1)c1cnn(CC(F)(F)F)c1
InChIKey: MBFYMVPUAOLJNA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.42, ALogP 3.64, HBA 6, HBD 1, PSA 91.62, QED 0.53
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3cc(Cl)ccc23)N(C)C(=O)[C@H](CC(C)C)NC1=O
InChIKey: QVJOMUKOLKQENC-SCWWFWBCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro incubated for 4 hrs
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 927.54, ALogP 4.64, HBA 7, HBD 8, PSA 230.93, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(c3ccc(Br)cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: CAMAPKNMNKLJGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 293.5 nM (pChEMBL 6.53000020980835)
Descriptors: MW 563.46, ALogP 2.83, HBA 6, HBD 3, PSA 152.66, QED 0.42
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccc(O)cc2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: CDNINLNBPIYEHO-AWQFTUOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by ELISA method
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.42, ALogP 0.57, HBA 8, HBD 4, PSA 165.69, QED 0.36
Compound (SMILES): Oc1cc(OCc2ccc(Cl)cc2)ccc1CNc1ccccc1
InChIKey: WQYRWFWPSDKKHL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 339.82, ALogP 5.24, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): CCCCOc1cccc(CC(=O)Nc2ccc(OC3CC4CCC(C3)N4c3nnc(NC(=O)CCCC)s3)nn2)c1
InChIKey: YNTPEFNZSUITMW-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 593.75, ALogP 5.4, HBA 10, HBD 2, PSA 131.46, QED 0.24
Compound (SMILES): O=C1CCC(n2cnc3ccc(OCc4ccc(CN5CCOCC5)cc4)cc32)C(=O)N1
InChIKey: STPAWIJDTOCXOB-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 434.5, ALogP 2.43, HBA 7, HBD 1, PSA 85.69, QED 0.6
Compound (SMILES): O=C(O)c1ccc2nc(NC(=O)c3ccc(O)c(Cl)c3)sc2c1
InChIKey: YAMVWAZACFIXGM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of recombinant 17beta-HSD10 (unknown origin) using E2 as substrate and NAD+ as cofactor preincubated for 5 mins followed by substrate addition and measured after 20 mins by fluorometric assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 348.77, ALogP 3.61, HBA 5, HBD 3, PSA 99.52, QED 0.67
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(F)cc4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)cc2)o1
InChIKey: ZRDFRHZSBVCGRQ-FQEVSTJZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cell golgi body preparations using ceramide and UDP-glucose as substrate by UDP-Glo based luminometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.4, ALogP 4.51, HBA 5, HBD 1, PSA 79.46, QED 0.59
Compound (SMILES): CC(F)(F)C(=O)NCCC1CCN(C2=C(Cl)C(=O)c3cccnc3C2=O)CC1
InChIKey: PJQIYVJTWMEENE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 411.84, ALogP 2.78, HBA 5, HBD 1, PSA 79.37, QED 0.81
Compound (SMILES): CCn1ncc2c(NC(P(=O)(O)O)P(=O)(O)O)nc(-c3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3)nc21
InChIKey: XMLGVHAUDPAVAA-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of N-terminal His6 tagged human GGPPS expressed in Escherichia coli BL21(DE3) cells in presence of FPP and [14C]IPP by scintillation counting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 600.39, ALogP 3.84, HBA 8, HBD 6, PSA 199.79, QED 0.16
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)s1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: BUEPDVCNZPPJLW-SWLSCSKDSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 381.44, ALogP 4.03, HBA 5, HBD 1, PSA 71.01, QED 0.68
Compound (SMILES): COc1ncc(-c2nn(C(C)c3nn(-c4cccc(S(C)(=O)=O)c4)c4cc(Cl)ccc34)c3ncnc(N)c23)cn1
InChIKey: OCUOAHWZOYKWNZ-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) using PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 576.04, ALogP 3.88, HBA 12, HBD 1, PSA 156.59, QED 0.31
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ccccc3F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: JDEXMIUMEHBTJG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.28, ALogP 4.85, HBA 5, HBD 2, PSA 84.22, QED 0.46
Compound (SMILES): COc1cccc(-c2nc(Cc3cncnc3)ccc2OC(F)F)c1
InChIKey: UWXKCKNFZCBDHB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 1187 nM (pChEMBL 5.929999828338623)
Descriptors: MW 343.33, ALogP 3.74, HBA 5, HBD 0, PSA 57.13, QED 0.68
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5ccccc5F)c4)c3c2)c1
InChIKey: LZPWJSZFEREKHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 2725 nM (pChEMBL 5.570000171661377)
Descriptors: MW 519.53, ALogP 5.62, HBA 5, HBD 3, PSA 116.84, QED 0.28
Compound (SMILES): CCS(=O)(=O)n1cc(-c2ccnc(Nc3ccc4c(cnn4CC(=O)N(C)C)c3)n2)c2ccccc21
InChIKey: SHFMATMXGNSWDX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 503.59, ALogP 3.48, HBA 9, HBD 1, PSA 115.01, QED 0.36
Compound (SMILES): COc1cccc(-c2nc(Cn3cnc(C(F)(F)F)n3)ccc2OC(F)F)c1
InChIKey: IUJYXFFVIKROKO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.31, ALogP 4.02, HBA 6, HBD 0, PSA 62.06, QED 0.59
Compound (SMILES): Nc1nccc(C(=O)Nc2cccnc2)n1
InChIKey: ZGKOTWBFCDGQDN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 215.22, ALogP 0.71, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc3cnccc3c2)c(OC)c1OC
InChIKey: KUCMFMCWLSHCJQ-VMPITWQZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 119.5 nM (pChEMBL 6.920000076293945)
Descriptors: MW 349.39, ALogP 4.16, HBA 5, HBD 0, PSA 57.65, QED 0.49
Compound (SMILES): CN(C(=O)N1CCC(CC(=O)N(c2ccccc2)c2ccccc2)(C(=O)O)CC1)c1ccc(F)cc1
InChIKey: QVMCAEQAKIACEJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of ([125I]-Tyr4)-Angiotensin-II from recombinant human AT2R by gamma scintillation counter assay
Measurement: Ki = 0.352 nM (pChEMBL 9.449999809265137)
Descriptors: MW 489.55, ALogP 5.3, HBA 3, HBD 1, PSA 81.16, QED 0.51
Compound (SMILES): Cc1c(Sc2cccc(C(=O)[O-])c2F)c2ccc(Cl)c(F)c2n1C(=O)N1CC2(CC2)c2ccccc21.[Na+]
InChIKey: CQUFEIRKEQDEMY-UHFFFAOYSA-M
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate assessed as choline release measured after 1.5 hrs by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 524.98, ALogP 7.25, HBA 4, HBD 1, PSA 62.54, QED 0.31
Compound (SMILES): O=C1NC(NCc2ccccc2C(F)(F)F)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OYDWEMSWMQKSLK-CHHVJCJISA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.4, ALogP 3.93, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCc2ccc(Cl)cn2)s1
InChIKey: WOZPFDGNXHSYPP-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of POLQ (unknown origin) incubated for 15 mins in presence of ATP and NADPH by absorbance based analysis
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 503.37, ALogP 4.85, HBA 9, HBD 1, PSA 112.01, QED 0.36
Compound (SMILES): Cn1cc[n+](C)c1I
InChIKey: MGRIYEROULYODG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 223.04, ALogP 0.45, HBA 1, HBD 0, PSA 8.81, QED 0.45
Compound (SMILES): COc1c(COc2ccc(CNCC(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: YVIOTTIDQWLWIR-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/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 508.57, ALogP 5.57, HBA 6, HBD 2, PSA 100.81, QED 0.26
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(OCCCN5CCN(C)CC5)nc4)cc3c21
InChIKey: FAMADIYUOKOBJG-JOCHJYFZSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 507.64, ALogP 4.67, HBA 8, HBD 0, PSA 72.2, QED 0.28
Compound (SMILES): CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)CCl)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIKey: XVRJJJAZBUSSHU-GOTSBHOMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to human KRAS G12C mutant (1 to 169 residues) extracted from Escherichia coli BL21 cells incubated for 20 to 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 608.57, ALogP 4.49, HBA 8, HBD 0, PSA 88.83, QED 0.36
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(C(C)=O)CC3)nc2N1Cc1cccs1
InChIKey: FHOHNZUUIVYNKQ-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 618.76, ALogP 3.11, HBA 10, HBD 1, PSA 114.45, QED 0.41
Compound (SMILES): O=C(CN(Cc1ccccc1)Cc1ccco1)Nc1ccc2c(c1)OCO2
InChIKey: YRWUHPMPMKUYLJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 364.4, ALogP 3.65, HBA 5, HBD 1, PSA 63.94, QED 0.69
Compound (SMILES): Cc1nnn(C)c1-c1cnc2c3cc4cnn(C)c4cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: YMSCCGUMGIFOSI-GDLZYMKVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Affinity Biochemical interaction: (TR-FRET) EUB0002661a BRD4
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 491.6, ALogP 5.2, HBA 8, HBD 0, PSA 75.58, QED 0.34
Compound (SMILES): O=C(O)C1=C[C@H](NC(=O)C(F)(F)F)[C@@H](NC(=O)C(F)(F)F)[C@H]([C@H](O)[C@H](O)CO)O1
InChIKey: WITQTNPJVVCPTE-LRGKAINGSA-N
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidase using 4-MUNeu5Ac as substrate assessed as reduction in neuraminidase activity incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 440.25, ALogP -1.84, HBA 7, HBD 6, PSA 165.42, QED 0.26
Compound (SMILES): Cc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(NC(C)c4ccccn4)cccc23)cc1
InChIKey: VMVSBGHIJNRQSW-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.58, ALogP 6.47, HBA 5, HBD 1, PSA 70.71, QED 0.31
Compound (SMILES): COc1cc(-c2cnc(Nc3cc(N4CCN(C)CC4)nc(C)n3)s2)cc2c1C(=O)N(CC#N)CC2
InChIKey: NQANXDMJOUTFBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 504.62, ALogP 2.93, HBA 10, HBD 1, PSA 110.51, QED 0.51
Compound (SMILES): Cc1cccc2c(NCc3cccc(C(=O)N4CCN(C(=O)c5ccc(Cl)cc5Cl)CC4)c3)n[nH]c12
InChIKey: USMQZGFJRJOXOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.44, ALogP 5.39, HBA 4, HBD 2, PSA 81.33, QED 0.37
Compound (SMILES): Cc1ccc2c(c1)CN(C(=O)CC(C)(C)NCC(=O)N1CCC[C@H]1C#N)C2
InChIKey: MWNHYFHRKOZRHN-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-Gly-Pro-AMC as substrate by fluorescence based assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 368.48, ALogP 2.11, HBA 4, HBD 1, PSA 76.44, QED 0.86
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1ccccc1
InChIKey: LRVXHUACVYEFPT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 = 300.1 nM (pChEMBL 6.519999980926514)
Descriptors: MW 391.41, ALogP 4.05, HBA 5, HBD 1, PSA 87.91, QED 0.57
Compound (SMILES): COc1cnc(Br)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCC[C@@H](O)C2)s1
InChIKey: BQNQITCWQLOMJK-OLZOCXBDSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 520.41, ALogP 4.01, HBA 9, HBD 2, PSA 119.35, QED 0.47
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CC4(CNC4)C3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: YGUVBTIBNHAFQO-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells by flow cytometry
Measurement: IC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 487.52, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])ccc1NCCc1c[nH]c2ccccc12
InChIKey: GOMFPMNFGUSIKQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 325.32, ALogP 3.43, HBA 4, HBD 3, PSA 108.26, QED 0.48
Compound (SMILES): [18F]CCCc1cncc(OC[C@@H]2CCN2)c1
InChIKey: YWGWQDYPMLAWGB-CZRIQPGMSA-N
Target: Neuronal acetylcholine receptor; alpha6/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Binding affinity to nACh alpha6beta2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 224.28, ALogP 1.72, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3C)c3cc[nH]c3n1)CN(C)CC2
InChIKey: OPRCZBNYYCQQKY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 414.51, ALogP 4.75, HBA 6, HBD 3, PSA 78.1, QED 0.44
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1F
InChIKey: SEJLLQBPVXNTEX-DDFQMXDRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 555.68, ALogP 3.23, HBA 7, HBD 3, PSA 135.42, QED 0.48
Compound (SMILES): CCCCOc1ccc(-c2ccc3[nH]c(C(=O)N4CCc5cc(OC)c(OC)cc5C4)cc3c2)cc1
InChIKey: KKVDAHBPMITGRH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 2697 nM (pChEMBL 5.570000171661377)
Descriptors: MW 484.6, ALogP 6.23, HBA 4, HBD 1, PSA 63.79, QED 0.3
Compound (SMILES): Cn1ncc2c(NCC(F)(F)F)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: WOWHSALJLYMUGY-LBPRGKRZSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 365.36, ALogP 2.45, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CC1(C)C[N+](c2ccc3nc[nH]c(=O)c3c2)=Cc2ccccc21
InChIKey: WHJAMERUSRHSRZ-UHFFFAOYSA-O
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 304.37, ALogP 2.98, HBA 2, HBD 1, PSA 48.76, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(c3ccccc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: PVFMDVQUGFYVGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 484.56, ALogP 2.07, HBA 6, HBD 3, PSA 152.66, QED 0.49
Compound (SMILES): Fc1cc(-c2cncc(Br)c2)ccc1C(F)(F)F
InChIKey: CYMFLDDZKYRSQX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 320.08, ALogP 4.67, HBA 1, HBD 0, PSA 12.89, QED 0.7
Compound (SMILES): CC(C)c1ccc(NC(=O)c2nnsc2NC(=O)c2cncc(C(F)(F)F)c2)cc1
InChIKey: AEVXYOXWXHBZOL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 435.43, ALogP 4.58, HBA 6, HBD 2, PSA 96.87, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3c(F)cc(F)cc3Br)C2)nc1
InChIKey: FIFHTBRNDHDQRL-JTQLQIEISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 584.3 nM (pChEMBL 6.230000019073486)
Descriptors: MW 476.3, ALogP 2.17, HBA 5, HBD 3, PSA 117.42, QED 0.63
Compound (SMILES): C[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C1CCCCC1
InChIKey: DGSCWEKDRWDCOB-DZZSIBQASA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.48, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)OCC4CC4)CC[C@H]3[C@H]12
InChIKey: BWQLBSGKOPBEFC-NFEPSQGPSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Positive allosteric modulator activity at human TGR5 expressed in HEK293T cells assessed as increase in cAMP accumulation incubated for 1 hr at 37 degC and further incubated for 1 hr at room temperature by glosensor cAMP accumulation assay
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 476.7, ALogP 4.97, HBA 5, HBD 2, PSA 75.99, QED 0.51
Compound (SMILES): C[C@H](OP(=O)(O)O)[C@@H](NC(=O)[C@@H](C)N)C(=O)N1CCCC[C@@H]1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCC(N)=O)C(N)=O
InChIKey: IXDLERIAAILOMZ-QYIFZWFASA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Gst-tagged human Pin1 assessed as inhibition constant by Western blot analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 705.71, ALogP -1.19, HBA 9, HBD 8, PSA 286.57, QED 0.1
Compound (SMILES): COc1ccc(F)cc1-c1cc(N)c(O)c(C(=O)C2CCc3ccccc32)c1
InChIKey: AHJXIVLCWQDTNS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 assessed as inhibition constant
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 377.42, ALogP 4.7, HBA 4, HBD 2, PSA 72.55, QED 0.39
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1
InChIKey: OLYZGXXFLVPZCU-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.35, ALogP 3.21, HBA 4, HBD 3, PSA 95.69, QED 0.53
Compound (SMILES): O=C(c1ccccc1Cl)n1nc(-c2ccccn2)nc1NCc1ccccc1
InChIKey: PVNXUXQPRPLIJL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.85, ALogP 4.29, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): CCOc1cccc2c3c(oc12)CN(CCCCOc1ccc2ccc(=O)[nH]c2c1)CC3
InChIKey: AXKQMRWGFVRLJB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 432.52, ALogP 4.89, HBA 5, HBD 1, PSA 67.7, QED 0.4
Compound (SMILES): COc1ccc(C2(C3=Cc4cc(N5CCN(C)CC5)ccc4C4=NCCN34)CC2)cc1
InChIKey: PAHRGUYMKQCNRV-UHFFFAOYSA-N
Target: DDB1- and CUL4-associated factor 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q66K64
Assay: Binding affinity to Avi-tagged DCAF1 (1073 to 1399 residues) (unknown origin) expressed in baculovirus infected in Sf9 insect cells by SPR analysis
Measurement: Kd = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 414.55, ALogP 3.6, HBA 5, HBD 0, PSA 31.31, QED 0.77
Compound (SMILES): c1ccc(-c2ccc(CNc3ccnc(-c4cnc5ccccn45)n3)cc2)cc1
InChIKey: VHVHDXWBOQYIRF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human KIT V654A mutant using polyGT and ATP as substrate preincubated for 20 mins followed by substrate addition and measured after 240 mins by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 377.45, ALogP 5.07, HBA 5, HBD 1, PSA 55.11, QED 0.46
Compound (SMILES): CC(C)(C)c1cccc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: MWDYYIVDIMNCHQ-NRFANRHFSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 523.52, ALogP 4.19, HBA 8, HBD 3, PSA 154.61, QED 0.19
Compound (SMILES): CC(=O)n1c2c(c3ccccc31)Oc1nc(C)[nH]c(=O)c1C2c1ccccc1[N+](=O)[O-]
InChIKey: RNUHPLVYQWRAGP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 48030 nM (pChEMBL 4.320000171661377)
Descriptors: MW 416.39, ALogP 3.89, HBA 7, HBD 1, PSA 120.12, QED 0.34
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CC(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIKey: QNMSKGWOKFTNEV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.49, ALogP 3.86, HBA 6, HBD 1, PSA 80.48, QED 0.52
Compound (SMILES): O=c1oc2ccccc2cc1-c1csc(/N=C/c2ccc(Cl)cc2)n1
InChIKey: ZNWVZMHNFBQNLI-UFFVCSGVSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human N-terminal Ecto-5'-nucleotidase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 366.83, ALogP 5.32, HBA 5, HBD 0, PSA 55.46, QED 0.36
Compound (SMILES): O=C(O)C(=O)Nc1cc(Br)cc(NC(=O)C(=O)O)c1Cl
InChIKey: SSIPFSCOJGYFCW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 365.52, ALogP 1.15, HBA 4, HBD 4, PSA 132.8, QED 0.58
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@H]2NC(=O)C[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: SNRIYLTXNWMHPS-CZSRRRFISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of fibronectin-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence plate reader assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 707.83, ALogP 2.21, HBA 7, HBD 8, PSA 223.93, QED 0.19
Compound (SMILES): CC(C)C(=O)Nc1ccc(-n2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)cc4)cc32)cc1
InChIKey: VJPKREFFHDSRPR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 484.6, ALogP 4.97, HBA 5, HBD 3, PSA 91.29, QED 0.33
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(N)cc4)c3c2)cc1
InChIKey: REFMCGXZKWBNJJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 414.51, ALogP 3.96, HBA 5, HBD 3, PSA 88.21, QED 0.42
Compound (SMILES): CC(Nc1ccc(-c2cccnc2)cn1)c1ccc(F)cc1
InChIKey: DEYQXXHAZODZNM-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 293.35, ALogP 4.46, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCC(C)C(=O)N1CCC(CC(=O)N2CCCN(C(=O)c3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@H](C[C@@](C)(C6)C4)C5)c(F)c3)CC2)CC1
InChIKey: QHKBQXNDPPSCFF-VMNXPCSASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 637.84, ALogP 5.66, HBA 4, HBD 2, PSA 102.06, QED 0.4
Compound (SMILES): Cc1c(COc2cc(OCc3ccc(OC(F)(F)F)nc3)c(N3CCCCC3C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: VSNFUZIDSWJIPE-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/PD-L1 (unknown origin) interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 56.58 nM (pChEMBL 7.25)
Descriptors: MW 627.06, ALogP 8.21, HBA 6, HBD 1, PSA 81.12, QED 0.19
Compound (SMILES): Nc1ccc(Sc2ccnc(Nc3ccc(NC4CCOCC4)cc3)n2)cc1
InChIKey: KKUGFSPHNBJWQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.52, ALogP 4.54, HBA 7, HBD 3, PSA 85.09, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc(OC)c(OC)c2)cn1
InChIKey: PHXINDNGUCAJOU-IZZNHLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 585.72, ALogP 3.09, HBA 8, HBD 2, PSA 127.29, QED 0.28
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2o1
InChIKey: XGNXMXDDPAAWFU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 (unknown origin)
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 241.29, ALogP 3.3, HBA 4, HBD 1, PSA 64.94, QED 0.76
Compound (SMILES): Cc1cccc([C@@H]2c3ccsc3CCN2C(=O)CNCC(C)C)n1
InChIKey: OVUGAMKQXDOHDJ-IBGZPJMESA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.5, ALogP 3.17, HBA 4, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): CN(C)CCc1cc(F)c(F)c(C#Cc2cc(Cl)cc(N)n2)c1.Cl.Cl
InChIKey: BRGSDJBEVVLXOS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.79, ALogP 3.1, HBA 3, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)CC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: UVZHWHPRZYNZSE-XXMMZBMASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 814.02, ALogP 1.97, HBA 9, HBD 6, PSA 251.4, QED 0.1
Compound (SMILES): O=c1[nH]c(-c2ccc3ccccc3c2)nc2cc(O)c(O)c(O)c12
InChIKey: AMMUHPXKRBRRPB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 3565 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.3, ALogP 2.86, HBA 5, HBD 4, PSA 106.44, QED 0.4
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1cc(I)cc(C(=O)NCCCC[C@H](NC(=O)N[C@@H](CNc2c(O)c(=O)c2=O)C(=O)O)C(=O)O)c1)C(=O)O)N[C@@H](CNc1c(O)c(=O)c1=O)C(=O)O
InChIKey: KVDZCTJNMVDUEZ-MUGJNUQGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA (unknown origin) assessed as inhibition constant incubated for 60 mins in presence of NAAG
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1000.67
Compound (SMILES): Cc1cc2cc(CNC(=O)N3CC4(CC(=O)c5ccc(F)cc5O4)C3)ccc2[nH]1
InChIKey: WDQXYXPAEPKMSA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 393.42, ALogP 3.54, HBA 3, HBD 2, PSA 74.43, QED 0.7
Compound (SMILES): COc1cc(OC)c2sc3nncn3c2c1
InChIKey: WYOYUCDARFHOGX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.27, ALogP 1.96, HBA 6, HBD 0, PSA 48.65, QED 0.68
Compound (SMILES): O=C(CC(=O)c1nnn[nH]1)c1cccc(N2CCOCC2)c1
InChIKey: VMNROMBYJLMFIS-UHFFFAOYSA-N
Target: Procollagen-lysine,2-oxoglutarate 5-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00469
Assay: Inhibition of human recombinant LH2 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.31, ALogP 0.49, HBA 7, HBD 1, PSA 101.07, QED 0.63
Compound (SMILES): CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc5c(ccn5CCN(C)C)c4)n3)s2)CC1
InChIKey: URSAVMMLTMTCOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 633.82, ALogP 6.2, HBA 9, HBD 1, PSA 96.25, QED 0.2
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc(F)cc(Br)c1
InChIKey: XZYCKDDEZWEITK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 431.23, ALogP 3.21, HBA 7, HBD 2, PSA 111.86, QED 0.51
Compound (SMILES): O=C(C#Cc1ccccc1)Nc1cc(-c2ncc[nH]2)ccc1OCCN1CCOCC1
InChIKey: YFRRKGINNPHMHR-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 8.07 nM (pChEMBL 8.09000015258789)
Descriptors: MW 416.48, ALogP 2.78, HBA 5, HBD 2, PSA 79.48, QED 0.6
Compound (SMILES): Cc1cc(-c2cc(Br)ncc2OC(F)F)c(C(=O)Nc2nnc(O[C@H]3CC[C@H](O)CC3)s2)cn1
InChIKey: LRUHJCHZMWCTCC-HAQNSBGRSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 556.39, ALogP 4.6, HBA 9, HBD 2, PSA 119.35, QED 0.41
Compound (SMILES): CC(C)c1ccc(-n2nc(N)c(C(=O)NCc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: CVCWEUZKQOCJNU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 394.44, ALogP 2.02, HBA 7, HBD 4, PSA 135.16, QED 0.37
Compound (SMILES): Cc1nc2c(Br)c(Br)c(Br)c(Br)c2n1CCCN
InChIKey: CEOGUGIFKNBDAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 504.85, ALogP 4.74, HBA 3, HBD 1, PSA 43.84, QED 0.48
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)ccc(OCCNCCCF)c2F)N1C[C@H](C)C(=O)O
InChIKey: IBQHPNIHSLVBKS-PAPQREIWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 503.57, ALogP 4.83, HBA 4, HBD 3, PSA 77.59, QED 0.33
Compound (SMILES): N#Cc1ccc(COc2cccc(N3C=NN(Cc4nc5ccc(C(=O)O)nc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: GNTSKUIPJWCUNN-FQEVSTJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 556.56, ALogP 3.17, HBA 11, HBD 1, PSA 141.99, QED 0.33
Compound (SMILES): Cc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)n1.Cl.Cl
InChIKey: TYOKPKQBOSYFBQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 6577 nM (pChEMBL 5.179999828338623)
Descriptors: MW 320.39, ALogP 2.53, HBA 4, HBD 1, PSA 55.04, QED 0.89
Compound (SMILES): COc1cccnc1/C=C/S(=O)(=O)c1ncccc1OC
InChIKey: ZSZFKYFVSSMEDJ-JXMROGBWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 1868 nM (pChEMBL 5.730000019073486)
Descriptors: MW 306.34, ALogP 1.94, HBA 6, HBD 0, PSA 78.38, QED 0.84
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccoc4)n3n2)CC1
InChIKey: PSKCQQMTGKAPLU-XUTJKUGGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 521.65, ALogP 4.2, HBA 9, HBD 3, PSA 130.79, QED 0.33
Compound (SMILES): C/C=C/C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
InChIKey: ZWTAFXRWZOLAGF-ACWBXSRCSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Binding affinity to N-terminal His-tagged recombinant human AF9 YEATS domain (1 to 138 residues) expressed in Escherichia coli 2(DE3)pLysS cells assessed as dissociation constant by ITC assay
Measurement: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 1401.59
Compound (SMILES): N#Cc1c[nH]cn1
InChIKey: NWVGXXPWOYZODV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 93.09, ALogP 0.28, HBA 2, HBD 1, PSA 52.47, QED 0.5
Compound (SMILES): Nc1nc(NC2=NC(c3ccccc3)=CC(c3ccccc3)O2)nc(N2CCOCC2)n1
InChIKey: OYEJRNICLFAULW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-GlyPro-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 260.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 429.48, ALogP 2.87, HBA 9, HBD 2, PSA 110.78, QED 0.65
Compound (SMILES): CC(c1ccc(C(=O)Nc2ccccc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
InChIKey: WGEQYYHQBHIVKV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 467.57, ALogP 4.42, HBA 6, HBD 2, PSA 93.25, QED 0.39
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(NC(=O)CNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)cc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: DRUXOPPPIFKNBN-QNGWXLTQSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET method
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 869.45, ALogP 7.78, HBA 11, HBD 4, PSA 181.05, QED 0.1