lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncncc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: KKHQYBCZMHTINI-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 465.46, ALogP 3.94, HBA 7, HBD 1, PSA 100.37, QED 0.59
Compound (SMILES): Cc1cccc(Nc2cc(C(F)(F)F)nc(SCC(=O)O)n2)c1C
InChIKey: WZOZBMNOZRXHLN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human Gal4-fused RXRalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.36, ALogP 4.03, HBA 5, HBD 2, PSA 75.11, QED 0.62
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCN(C)C[C@H](C)COC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: WYUQBQYXHFALDV-QHLVILHISA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MDCK-MDR1 cells assessed as increase in calcein-AM accumulation incubated for 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 613.75, ALogP 7.17, HBA 8, HBD 0, PSA 83.53, QED 0.06
Compound (SMILES): CC(CN)c1nc2ccccc2s1
InChIKey: WIIVAHYWRITMRE-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 192.29, ALogP 2.36, HBA 3, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): COc1cc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)ccn1
InChIKey: HOOLEAZKFKSGHG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 309.33, ALogP 2.09, HBA 6, HBD 1, PSA 96.07, QED 0.8
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCC(F)F)c3cc(C(O)CO)ccc23)c1
InChIKey: OJXXZRBFQREOJT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 390.46, ALogP 3.62, HBA 4, HBD 3, PSA 71.41, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)(C)S)C(C)C)C(C)(C)S
InChIKey: AHKRHUITHKXKIZ-BZFUSSFLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1860.24
Compound (SMILES): CCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CC)c3c2)n1
InChIKey: HNJDMBPJLCOYDN-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 502.53, ALogP 4.48, HBA 7, HBD 2, PSA 97.86, QED 0.34
Compound (SMILES): CCCN(CCCc1ccc(O)c(OC)c1)C1CCc2nc(N)sc2C1
InChIKey: GKJWEBNCPUIVRF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat D2L dopamine receptor expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 2404 nM (pChEMBL 5.619999885559082)
Descriptors: MW 375.54, ALogP 3.64, HBA 6, HBD 2, PSA 71.61, QED 0.74
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OC.Cl
InChIKey: NLJNGQBJOSDGQP-PYWJUKQHSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 424.67, ALogP 5.81, HBA 4, HBD 2, PSA 81.42, QED 0.14
Compound (SMILES): Cc1cc(-c2cc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)on2)ncc1C#N
InChIKey: QPPFGSDLXUMGKP-OWJWWREXSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 expressed in CHO cells by Tl+ flux assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 443.51, ALogP 3.43, HBA 8, HBD 1, PSA 104.28, QED 0.61
Compound (SMILES): Oc1cc(O)nc(-c2ccccn2)n1
InChIKey: KYJMYKDNPYLJLR-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 189.17, ALogP 0.95, HBA 5, HBD 2, PSA 79.13, QED 0.7
Compound (SMILES): CCCc1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: KRRCVYIYEWMPAV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at recombinant human H4 receptor expressed in CHOK1 cells co-expressing Galpha16/aequorin assessed as inhibition of histamine-induced intracellular calcium flux preincubated for 30 mins followed by histamine addition and measured for 30 secs in presence of coelenterazine by luminescence assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 236.32, ALogP 0.16, HBA 6, HBD 1, PSA 71.17, QED 0.81
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccccc4Cl)cc3s1)CCNC2
InChIKey: RRDFPSKJGOPLOM-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.12, ALogP 5.56, HBA 7, HBD 3, PSA 75.28, QED 0.25
Compound (SMILES): CC(O)(CS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: NXMJKPOCTYBUHZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor fused with DNA-binding domain of GAL4 expressed in AR-UAS-bla GripTite 293 cells assessed as inhibition of R1881-induced receptor activation preincubated for 30 mins followed by R1881 addition measured after 16 to 24 hrs by betalactamase reporter gene assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 500.37, ALogP 3.8, HBA 6, HBD 2, PSA 126.61, QED 0.35
Compound (SMILES): C/C=C\C=C\CC/C=C/C=C/C(=O)NCC(C)C
InChIKey: VLGRWXYRKYWRPX-ACCGBCAYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant CB2 receptor (unknown origin) expressed in cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 4535 nM (pChEMBL 5.340000152587891)
Descriptors: MW 247.38, ALogP 3.78, HBA 1, HBD 1, PSA 29.1, QED 0.39
Compound (SMILES): Nc1ncnc2c1cc(Br)n2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O.[Na+]
InChIKey: VQQUWDVOCJKUMP-YCSZXMBFSA-M
Target: Cyclic nucleotide-gated channel alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00195
Assay: Activation of recombinant rat CNGA2 expressed in Xenopus laevis oocyte assessed as increase in current amplitude by patch-clamp electrophysiology method
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 407.12, ALogP 0.55, HBA 9, HBD 3, PSA 141.95, QED 0.58
Compound (SMILES): CCCNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC)c2c1
InChIKey: ONCISRGILICLSQ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 413.52, ALogP 4.48, HBA 4, HBD 2, PSA 67.15, QED 0.47
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(Cc2ccc(Cl)cc2)c2cccc(Cl)c12
InChIKey: DTSDHNHEDNKVEX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.28, ALogP 4.76, HBA 4, HBD 1, PSA 51.46, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: YBOAOMCVNXONBZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.21, ALogP 3.17, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): Cc1cccc(N2CCN(c3cnc(N)nc3N)CC2)c1
InChIKey: CZRNSQJTWXIXQJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 284.37, ALogP 1.28, HBA 6, HBD 2, PSA 84.3, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3ccc(N4CCN(C)CC4)cc3)n[nH]c2c1
InChIKey: BYQLDKXFUZAGSM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 569.63, ALogP 7.23, HBA 4, HBD 2, PSA 64.26, QED 0.23
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: TYOXUGIRRHOAMB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL-17A secretion incubated for 4 days by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 469.4, ALogP 3.97, HBA 4, HBD 2, PSA 83.47, QED 0.63
Compound (SMILES): CCN(CC)C(=O)c1cccc(S(=O)(=O)Oc2ccc(-c3cncn3C3CCN(C(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)cc2)c1
InChIKey: QWJGXUREGJBKAK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 689.16, ALogP 6.95, HBA 7, HBD 0, PSA 101.81, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(=O)n3nc(C4CC4)c(-c4ccc(Cl)cc4)c3[nH]2)cc1
InChIKey: WJDXEEOALMYPDP-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.92, ALogP 4.29, HBA 5, HBD 1, PSA 84.3, QED 0.51
Compound (SMILES): O=[N+]([O-])CC(c1ncccc1F)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HRZDHPOVJRTXDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin2 recruitment after 90 mins in presence of CP55940 at EC20 concentration by pathhunter beta-arrestin assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.38, ALogP 4.78, HBA 3, HBD 1, PSA 71.82, QED 0.41
Compound (SMILES): O=c1c(-c2ccc3ncccc3c2)c(O)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIKey: CHJROKYJLWXKIV-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 430.47, ALogP 5.28, HBA 5, HBD 2, PSA 83.28, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: NAGOUCWKRUIDSL-QAJZXIEISA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 35115 nM (pChEMBL 4.460000038146973)
Descriptors: MW 2943.56
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(C(=O)O)c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1
InChIKey: JDFCLIQYYXFRFI-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 519.79, ALogP 7.06, HBA 4, HBD 3, PSA 95.5, QED 0.26
Compound (SMILES): O=C(O)CCCCCNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: UFPPDXUZJOVUNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 337.38, ALogP 3.14, HBA 6, HBD 2, PSA 100.89, QED 0.61
Compound (SMILES): O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)c1ccccc1Cl)C(=O)O
InChIKey: NBKYIOHIZJEWOK-FBLLAGFSSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 610.07, ALogP 2.94, HBA 8, HBD 4, PSA 159.19, QED 0.23
Compound (SMILES): CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(C(=O)N(C)C)ccc5[nH]4)c3)CC2)CC1
InChIKey: FDXFOIJUCLEFMB-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 516.73, ALogP 4.12, HBA 5, HBD 2, PSA 57.85, QED 0.47
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2ccc(OCC(=O)O)cc2)c(OC)cc1O
InChIKey: WBAGVGPEBPLMOI-JXMROGBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.39, ALogP 3.49, HBA 5, HBD 2, PSA 93.06, QED 0.4
Compound (SMILES): CCn1c2c(c3ccccc31)CCN(C(=O)c1ccccc1)C2c1ccccc1
InChIKey: XGXFMQLSPAGIME-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 380.49, ALogP 5.45, HBA 2, HBD 0, PSA 25.24, QED 0.46
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(C(=O)CC)c3ccccc23)c2ccccc21
InChIKey: VKXOBVDEFZEBEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 5.71 nM (pChEMBL 8.239999771118164)
Descriptors: MW 397.52, ALogP 6.81, HBA 3, HBD 0, PSA 39.07, QED 0.24
Compound (SMILES): CCC1c2cc(OC)c(OC)cc2CCN1C(=O)NCCc1ccc(OC)c(OC)c1
InChIKey: REVKRIOAKWVOFJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.53, ALogP 3.98, HBA 5, HBD 1, PSA 69.26, QED 0.69
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)c2cc(OC(F)(F)F)ccc2n1C
InChIKey: XGASPTHIGDBSII-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 603.53, ALogP 6.87, HBA 7, HBD 2, PSA 111.13, QED 0.2
Compound (SMILES): Nc1nc(N)c2ncn([C@@H]3O[C@H](COC(=O)Nc4ccccc4)[C@@H](O)[C@H]3O)c2n1
InChIKey: UMJMLZZZCNMSEH-SDBHATRESA-N
Target: Adenosine 5'-monophosphoramidase HINT1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49773
Assay: Binding affinity to full-length human N-terminal His6-tagged Hint1 expressed in Escherichia coli Rosetta 2 pLysS cells by isothermal titration calorimetry
Measurement: Kd = 1010 nM (pChEMBL 6)
Descriptors: MW 401.38, ALogP -0.14, HBA 11, HBD 5, PSA 183.66, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CCCCOC(=O)C/C=C/[C@@H]2C)cc1
InChIKey: BHALPSUQNNYYBP-MSOLQOOLSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of full length human APE1 assessed as reduction in endonuclease activity by measuring DNA cleavage of abasic sites using 6-FAM labelled two annealed oligonucleotides as AP site mimic substrate by fluorescence-based assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 630.77, ALogP 4.71, HBA 7, HBD 3, PSA 139.36, QED 0.22
Compound (SMILES): COc1ccc(C(=O)CSc2nccc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: PAFWXQKNFNRYSJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 436.54, ALogP 4.04, HBA 8, HBD 1, PSA 76.58, QED 0.32
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: JODYOFYIDDSENP-PGUUIULWSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1589.8
Compound (SMILES): CCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: RFHOITXXXIKXFJ-FPWPIVABSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In Vitro V2 Receptor Assay: Agonist activity of compounds on the human V2 receptor (h V2R) was determined in a transcriptional reporter gene assay by transiently transfecting an h V2 receptor expression DNA into HEK-293 (human embryonic kidney 293 cell line) cells in concert with a reporter DNA containing intracellular calcium responsive promoter elements regulating expression of firefly luciferase. See Boss, V., Talpade, D. J., Murphy, T. J. J. Biol. Chem. 1996, May 3; 271(18), 10429-10432 for further guidance on this assay. Cells were exposed to serial dilutions of compounds diluted 10-fold per dose for 5 h, followed by lysis of cells, determination of luciferase activity, and determination of compound efficacies and EC50 values through non-linear regression. Desmopressin (dDAVP) was used as an internal control in each experiment.
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1017.68
Compound (SMILES): CC(C)(C)c1ccc(CN(C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NO)cc2)cc1
InChIKey: PPCNXZVBGIANOM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 671.71, ALogP 6.69, HBA 5, HBD 2, PSA 107.02, QED 0.11
Compound (SMILES): CCOP(=O)(OCC)C1N=CC2C(=O)N(c3ccccc3)C(=O)C21
InChIKey: BXJNWHVUCMPYQT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 350.31, ALogP 2.47, HBA 6, HBD 0, PSA 85.27, QED 0.58
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4ccc(F)nc4)s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HASBRUVXXAPDLT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 505.54, ALogP 2.14, HBA 10, HBD 1, PSA 117.31, QED 0.37
Compound (SMILES): N#Cc1cccc(CN(c2ccc([N+](=O)[O-])c(-c3ccccc3)c2)n2cnnc2)c1
InChIKey: KIWLRZRZNUFVSV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumarin as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 73.11 nM (pChEMBL 7.139999866485596)
Descriptors: MW 396.41, ALogP 4.19, HBA 7, HBD 0, PSA 100.88, QED 0.36
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-MYLQJJOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in HEK293 cell membranes incubated for 60 mins
Measurement: Ki = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): COC(C)(C)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: AKELOESQUAWOOK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 406.96, ALogP 2.98, HBA 6, HBD 2, PSA 83.3, QED 0.7
Compound (SMILES): COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(c1C)N(C)[C@H](C)C(=O)N2C
InChIKey: LIKYTNILILNGFQ-MRXNPFEDSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Displacement of biotinylated probe from human TAF1 bromodomain 2 (1522 to 1656 residues) expressed in Escherichia coli BL21 (DE3) by alphascreen assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 452.56, ALogP 3.15, HBA 6, HBD 2, PSA 85.35, QED 0.74
Compound (SMILES): N=C(N)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)N1CC[C@H]1C(=O)N1CC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: ULOROYVAPJRYGU-HVTWWXFQSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 638.78, ALogP -3.38, HBA 9, HBD 11, PSA 311.96, QED 0.04
Compound (SMILES): Clc1ccc(C#Cc2nc(NCCc3ccccc3)c3nc[nH]c3n2)s1
InChIKey: ZJBSNCPQNNTTRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor expressed in Flp-In-HEK cell by radioligand binding assay
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.88, ALogP 4.12, HBA 5, HBD 2, PSA 66.49, QED 0.52
Compound (SMILES): Cc1c(-c2ccc3ncccc3c2)c(=O)n2nc(-c3ccccc3)c(-c3ccccc3)c2n1C
InChIKey: YFBARGDOWKKSML-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 442.52, ALogP 5.89, HBA 5, HBD 0, PSA 52.19, QED 0.34
Compound (SMILES): O=C1C(O)=C(Nc2ccc3c(c2)OCCO3)C(=O)c2ccccc21
InChIKey: KKCMDEWZFISKHC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 323.3, ALogP 2.72, HBA 6, HBD 2, PSA 84.86, QED 0.88
Compound (SMILES): CN1C(=O)c2cccc3c(NS(=O)(=O)c4cccc5cccnc45)ccc1c23
InChIKey: WEQBKOVLVSRJIT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD2 (349 to 460 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 260.3 nM (pChEMBL 6.579999923706055)
Descriptors: MW 389.44, ALogP 3.78, HBA 4, HBD 1, PSA 79.37, QED 0.58
Compound (SMILES): CC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O
InChIKey: SOVXLYSJCWCCKH-HABHWETFSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 846.99, ALogP -3.64, HBA 11, HBD 10, PSA 323.29, QED 0.06
Compound (SMILES): COc1ccc(/C=c2/sc3n(c2=O)CN(c2ccc(OC)cc2)CN=3)cc1
InChIKey: HSBOMIZKJGZCMT-WOJGMQOQSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 539.51 nM (pChEMBL 6.269999980926514)
Descriptors: MW 381.46, ALogP 1.81, HBA 7, HBD 0, PSA 56.06, QED 0.69
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(C3CC3)nnc2[C@H]1c1ccccc1
InChIKey: ROFJGLWXJONZPU-GOSISDBHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization incubated for 30 mins measured after 180 seconds by calcium-4 dye based FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 446.86, ALogP 5.07, HBA 4, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): CC(Oc1ccc(Oc2ccc(F)cc2)cc1)C(=O)Cn1nnc(-c2ccccc2)n1
InChIKey: BJRSWSMLWOGTOZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 5 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 418.43, ALogP 4.31, HBA 7, HBD 0, PSA 79.13, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(SC(F)F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: TYPSOIIHMJUGPN-PLWWYIFASA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.39, ALogP -0.46, HBA 11, HBD 3, PSA 168.47, QED 0.51
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: BZQNVNRSYZCYFC-ZSQFBXSQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 643.69, ALogP 2.43, HBA 9, HBD 6, PSA 224.56, QED 0.04
Compound (SMILES): NC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1)c1ncc(CO)s1
InChIKey: DZYJFGXCMUYKRB-OAHLLOKOSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp120-mediated cell-cell fusion between HIV1 3B infected human MOLT-4 cells to human TZM-bl cells transmitting cells treated for 1 hr followed by washout cells incubated 24 hrs with acceptor cells by luciferase reporter gene based CCR5 tropic assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 410.42, ALogP 3.08, HBA 5, HBD 4, PSA 104.03, QED 0.5
Compound (SMILES): CNc1cc(Nc2cccn(C3CC3)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: MKDDBILYVZEWJS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IFNalpha/IL23-stimulated human Kit225 cells by luciferase reporter assay
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 379.42, ALogP 1.9, HBA 8, HBD 3, PSA 105.35, QED 0.6
Compound (SMILES): O=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC1
InChIKey: JAWOLYIAGCXUQG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hrs by steady-glo luciferase assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 466.82, ALogP 5.8, HBA 4, HBD 1, PSA 72.19, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: OQNHMYXOFIWVKU-MRKUCCMISA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 3660.41
Compound (SMILES): CCCC(C(=O)O)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: QMYNFWNAWHISRX-JGHKVMFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 491.01, ALogP 4.66, HBA 5, HBD 2, PSA 105.47, QED 0.48
Compound (SMILES): CC(Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O)C(O)c1cnc(N)nc1
InChIKey: AMFJHDFUEBXNMP-WCIBSUBMSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 499.32, ALogP 2.83, HBA 9, HBD 3, PSA 138.87, QED 0.53
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](N)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SXCYORRQBGIHCT-NTNLIPOVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 667.81, ALogP 1.17, HBA 8, HBD 7, PSA 198.77, QED 0.16
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3ccccc3F)[nH]n2)C1
InChIKey: FYKJNMJDNJBBBE-SNVBAGLBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 299.31, ALogP 1.5, HBA 4, HBD 2, PSA 84.81, QED 0.84
Compound (SMILES): N#Cc1ccc(S(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(C#N)cc3Cl)C[C@@]2(O)CO)cc1
InChIKey: OUYMKZPBVOUUOB-RBUKOAKNSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: FLIPR Assay for hTRPV4 Expressed in BHK Cells: TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium were monitored using a calcium specific fluorescent dye Fluo-4 (MDS Analytical Technologies). BHK/AC9 cells transduced with BacMam virus expressing the human TRPV4 gene at a MOI of 78 were plated in a 384 well poly-D lysine coated plate (15,000 cells/well in 50 μL culture medium containing DMEM/F12 with 15 mM HEPES, 10% FBS, 1% Penicillin-Streptomycin and 1% L-glutamine). Cells were incubated for 24 hours at 37° C. and 5% CO2. Culture medium was then aspirated using a Tecan plate-washer and replaced with 20 μL/well of dye loading buffer: HBSS, 500 μM Brilliant Black (MDS Analytical Technologies), and 2 μM Fluo-4 AM. Dye loaded plates were then incubated in the dark at room temperature for 11.5 hours. 10 μL of test compounds diluted in HBSS (with 1.5 mM Calcium Chloride, 1.5 mM Magnesium Chloride and 10 mM HEPES, pH 7.4)+0.01% Chaps was added to each individual well of the plate, incubated for 10 min at room temperature in the dark and then 10 μL of agonist (N((S)-1-(((R)-1-((2-cyanophenyl)sulfonyl)-3-oxoazepan-4-yl)amino)-4-methyl-1-oxopentan-2-yl)benzo[b]thiophene-2-carboxamide, (Thorneloe et al, Sci. Transl. Med. (2012), 4, 159ra148) (hereinafter: Agonist Compound) was added to have a final concentration equals to the agonist EC80. Calcium signals were measured using FLIPRTETRA (MDS Analytical Technologies) or FLIPR384 (MDS Analytical Technologies) and the inhibition of Agonist Compound-induced calcium signal by the test compound was determined.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 481.94, ALogP 0.65, HBA 8, HBD 2, PSA 159.56, QED 0.63
Compound (SMILES): CCCCc1nc(C2CC2)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ODIRGNPVJXPGMV-MHZLTWQESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin) preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 533.74, ALogP 6.48, HBA 5, HBD 3, PSA 84.22, QED 0.22
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3C(=O)N2CCCC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: BDLRDSTUCOMOLP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 450.54, ALogP 1.62, HBA 6, HBD 1, PSA 104.19, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: KMFSZOYCGYIVSI-AURONRIPSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1576.74
Compound (SMILES): Cc1cccc(-c2nnc3ccc(N4CCN(Cc5ccc(F)cc5)CC4)nn23)c1
InChIKey: YVTLATBMJOEFFI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in pH 7.4 Tris buffer using AP-7-ATFMC as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.48, ALogP 3.56, HBA 6, HBD 0, PSA 49.56, QED 0.52
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(/C=C/C(=O)O)cc(CC=C(C)C)c2)cc1
InChIKey: XJXJDTCRWFDELL-DHZHZOJOSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant human AKR1C4 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 393.48, ALogP 4.27, HBA 3, HBD 2, PSA 75.63, QED 0.49
Compound (SMILES): COc1ccc(C(=O)N2CCc3cc(OS(N)(=O)=O)c(OC)cc3C2=O)cc1OC
InChIKey: BAXHBRCNLMJMDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 436.44, ALogP 1.13, HBA 8, HBD 1, PSA 134.46, QED 0.67
Compound (SMILES): CC(C)(C#N)c1ccc(-c2cnc(N)c(-c3ccc4c(=O)[nH]ccc4c3)n2)cc1
InChIKey: FKCODJHCMIRORT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 381.44, ALogP 4.04, HBA 5, HBD 2, PSA 108.45, QED 0.56
Compound (SMILES): Fc1ccc(C(F)(F)F)cc1N1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
InChIKey: VRDGPEMYNDNFPI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 524.57, ALogP 5.22, HBA 6, HBD 0, PSA 50.08, QED 0.3
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1
InChIKey: UAODRILRKZHNCW-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of human AC8 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 377.44, ALogP 4.65, HBA 5, HBD 1, PSA 77.25, QED 0.7
Compound (SMILES): Nc1n[nH]c(N2CCC(N3C[C@H](O)C[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: QOFUCKFXNXPKSV-JKSUJKDBSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 376.89, ALogP 1.69, HBA 6, HBD 3, PSA 94.3, QED 0.75
Compound (SMILES): COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC1CCCC1
InChIKey: IEIVDJOQPSGERM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells harboring Ga15 assessed as reduction in L-AP4-induced calcium flux preincubated for 142 secs followed by agonist addition and measured after 120 secs by Fluo-4-AM-dye based fluorescence assay
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 476.46, ALogP 5, HBA 7, HBD 1, PSA 87.5, QED 0.49
Compound (SMILES): Fc1ccc(CN2CCC(n3cc(Cc4ccc(Br)cc4)nn3)CC2)cc1
InChIKey: JWSOZDLNDCOUIX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor measured after 120 mins by scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.34, ALogP 4.61, HBA 4, HBD 0, PSA 33.95, QED 0.59
Compound (SMILES): Cn1c(C#N)ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)c1=O
InChIKey: PDMDNRKCRBOWOM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: In Vitro Biochemical Assay: Please see paper.
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 340.77, ALogP 2.36, HBA 5, HBD 2, PSA 90.68, QED 0.77
Compound (SMILES): C[C@@H]1O[C@H](CNC(=O)c2cc3ccccc3[nH]2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: KPCQZLWURRVPIM-LMYWXWJPSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.35, ALogP -0.23, HBA 5, HBD 5, PSA 114.81, QED 0.54
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cnc2C1=O
InChIKey: FPTRZWCNYNFTIS-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin in human KHYG-1 cells pre-treated with compound for 20 mins assessed as reduction in KHYG-1 cells-mediated cell lysis of human K562 cells measured after 4 hrs by 51Cr release based gamma counting method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 498.54, ALogP 4.54, HBA 6, HBD 1, PSA 92.26, QED 0.44
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: BHPJYWAIFNMZLM-FCHUYYIVSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against FPR1 in human neutrophils assessed as calcium mobilization preincubated for 30 mins followed by fMLF addition and measured for 5 sec for 240 sec by fluorometry
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.55, ALogP 3.5, HBA 5, HBD 3, PSA 109.52, QED 0.44
Compound (SMILES): CC(=O)COc1cccc2cc(-c3ccc(Br)cc3)c(=O)oc12
InChIKey: MMXORHLSRIBHAO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.2, ALogP 4.19, HBA 4, HBD 0, PSA 56.51, QED 0.64
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1
InChIKey: YDXBXRWRIQGRSQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 3 to 5 mins at -50 mV holding potential by electrophysiology assay
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 468.87, ALogP 4.17, HBA 6, HBD 1, PSA 94.59, QED 0.58
Compound (SMILES): COc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCN5CCN(C)CC5)ccn4)C3)cc2OC)cc1
InChIKey: GJIYKSKBDBPJOZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in CSF1-induced DBA/1J mouse BMMC assessed as reduction in LPS-induced IL6 production preincubated for overnight followed by LPS-stimulation and measured after 6 hrs by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 546.67, ALogP 3.54, HBA 8, HBD 0, PSA 76.6, QED 0.36
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CC1CC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CC1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NCKDDRNFGNFLPH-NJOWMTPASA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells by SPR assay
Measurement: Kd = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 3193.58