lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(OCCNC(C)C)nn12
InChIKey: FWEAPVSZAHZTHG-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human KI5B-RET kinase in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 633.72, ALogP 4.83, HBA 8, HBD 2, PSA 87.03, QED 0.2
Compound (SMILES): COc1cc(CN2[C@H]3c4ccccc4OC[C@H]3CN2C(=O)C2CCCCC2)cc(OC)c1
InChIKey: UIMLCHHUJFOQBT-CJFMBICVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 436.55, ALogP 4.59, HBA 5, HBD 0, PSA 51.24, QED 0.69
Compound (SMILES): Cn1c(=O)oc2cc(CCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)ccc21
InChIKey: BZEKHCOVJMKBRW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 420.47, ALogP 2.34, HBA 7, HBD 1, PSA 97.85, QED 0.53
Compound (SMILES): O=C1CCC(N2Cc3c(cccc3[C@@H]3C[C@]3(C(=O)OCC(Cl)(Cl)Cl)c3ccc(Br)cc3)C2=O)C(=O)N1
InChIKey: BCRNBNKOOHGSPY-GZODMWGESA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): COc1ccc2cc(-c3ccc4c(c3)OCO4)ncc2c1O
InChIKey: SKECQGFEGAUWSD-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in HEK293T cells using L-tryptophan as substrate incubated for 24 hrs by absorbance based microplate analysis
Measurement: IC50 = 25850 nM (pChEMBL 4.590000152587891)
Descriptors: MW 295.29, ALogP 3.34, HBA 5, HBD 1, PSA 60.81, QED 0.79
Compound (SMILES): O=C1CCC(N2Cc3cccc([C@H]4C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: YEKKEZIYLYXSAP-UOZFTJLZSA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): Cl.c1ccc2c(c1)nnn2CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UFMLXCNESJKXFY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from recombinant human alpha 1D adrenoceptor extracted from CHO cell membrane incubated for 60 mins by radioligand binding assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 392.53, ALogP 3.64, HBA 7, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): Cn1ccc(C(=O)N2C[C@@H]3CCc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)n1
InChIKey: JPORFXWIBQIBLN-SQJMNOBHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 468.54, ALogP 4.19, HBA 6, HBD 0, PSA 67.15, QED 0.45
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NCCCCCCC(=O)NO)n2)s1
InChIKey: WQXODHHFTYPTME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 662.76, ALogP 6.65, HBA 9, HBD 4, PSA 146.2, QED 0.07
Compound (SMILES): CN(C(=O)Nc1ccc(F)c(Cl)c1)C1CCCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIKey: PTTWQPVEJMXILW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 435.83, ALogP 5.14, HBA 2, HBD 2, PSA 65.2, QED 0.59
Compound (SMILES): O=C1CCC(N2Cc3cccc(C4=C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: STQBVRVNAOULKH-LUTIACGYSA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(C4=C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: ITKMEHIIJSOLLY-VCUSLETLSA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 626.67, ALogP 4.1, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): COc1ccc2cc(-c3ccc(C(=O)Nc4ccccc4)cc3)ncc2c1O
InChIKey: WVYVNBUVIYZVNA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in HEK293T cells using L-tryptophan as substrate incubated for 24 hrs by absorbance based microplate analysis
Measurement: IC50 = 22330 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.41, ALogP 4.87, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): COc1ccc2cc(-c3ccccc3)ncc2c1OC
InChIKey: MNJCTXIKSFCWJW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in HEK293T cells using L-tryptophan as substrate incubated for 24 hrs by absorbance based microplate analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1cccc(F)c1-c1nc(C(=O)Nc2cc(F)ccc2N2CCC(NS(N)(=O)=O)CC2)cn2ccnc12
InChIKey: RIAYACGATFTEMH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human ENPP3 using p-Nph-5'-TMP as substrate by absorbance based analysis
Measurement: IC50 = 2524 nM (pChEMBL 5.599999904632568)
Descriptors: MW 557.58, ALogP 2.7, HBA 8, HBD 3, PSA 143.95, QED 0.32
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc([C@H]4C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: UNLJYDQMMAMQCI-UOZFTJLZSA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 628.69, ALogP 4.19, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): CN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIKey: ZOGVHAJBIUZCJV-QGZVFWFLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 437.81, ALogP 4.33, HBA 3, HBD 2, PSA 74.43, QED 0.63
Compound (SMILES): O=C(CCCCCCNc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1)NO
InChIKey: ZBUVKZFJRCJJKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 682.75, ALogP 7.02, HBA 9, HBD 4, PSA 146.2, QED 0.06
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5c(c4)CC(=O)N5)CC3)ccc2o1
InChIKey: KADXEGVFWOSNCE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.47, ALogP 2.39, HBA 5, HBD 2, PSA 91.81, QED 0.68
Compound (SMILES): O=C1CCC(N2Cc3cc(C4=C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)ccc3C2=O)C(=O)N1
InChIKey: MFIRTWGENGZXDW-JKSFWZLDSA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccn(-c3ccccc3)n2)c1
InChIKey: AHSULABMWQXHMG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 413.49, ALogP 3.02, HBA 7, HBD 0, PSA 72.08, QED 0.5
Compound (SMILES): O=C1CCC(N2Cc3cc(C4=C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)ccc3C2=O)C(=O)N1
InChIKey: MFIRTWGENGZXDW-WIIYFNMSSA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4cc5c(cc4F)NC(=O)C5)CC3)ccc2o1
InChIKey: SUIGBMXFUXYLGX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 422.46, ALogP 2.53, HBA 5, HBD 2, PSA 91.81, QED 0.66
Compound (SMILES): COc1ccc2cc(-c3ccc(NS(=O)(=O)C(F)(F)F)cc3)ncc2c1O
InChIKey: PAIIADUHWREBDV-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in HEK293T cells using L-tryptophan as substrate incubated for 24 hrs by absorbance based microplate analysis
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 398.36, ALogP 3.88, HBA 5, HBD 2, PSA 88.52, QED 0.7
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5c(c4)CCC(=O)N5)CC3)ccc2o1
InChIKey: ZYMOAEMDLBCCAM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 418.5, ALogP 2.78, HBA 5, HBD 2, PSA 91.81, QED 0.66
Compound (SMILES): O=C1CCC(N2Cc3c(cccc3C3=C[C@]3(C(=O)OCC(Cl)(Cl)Cl)c3ccc(Br)cc3)C2=O)C(=O)N1
InChIKey: QJPRNMFEJIIKQS-WIIYFNMSSA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): COc1ccc2cc(-c3ccccc3)ncc2c1O
InChIKey: VMIGWJDSMGUMSC-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in HEK293T cells using L-tryptophan as substrate incubated for 24 hrs by absorbance based microplate analysis
Measurement: IC50 = 23950 nM (pChEMBL 4.619999885559082)
Descriptors: MW 251.28, ALogP 3.62, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): [2H]C([2H])([2H])O[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: JLOJBSFFOSCKTK-BXCJWUFQSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD2 (unknown origin) by Alphascreen assay
Measurement: IC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 538.57, ALogP 6.53, HBA 6, HBD 0, PSA 73.39, QED 0.29
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(/C=C/C(=O)NO)cc2)ccc1O
InChIKey: VNSNXSBINKRROS-KZHHGSSRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 407.42, ALogP 3.17, HBA 6, HBD 3, PSA 112.93, QED 0.25
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5c(c4)NC(=O)CC5)CC3)ccc2o1
InChIKey: PNWDDBIQRUDOOS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 418.5, ALogP 2.78, HBA 5, HBD 2, PSA 91.81, QED 0.66
Compound (SMILES): CNc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
InChIKey: TWJZFXHSPBBPNI-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 507.58, ALogP 2.18, HBA 12, HBD 3, PSA 141.52, QED 0.25
Compound (SMILES): CNCCOc1ccc(-c2cc(=O)c3cc(OCCCCCC(=O)NO)cc(O)c3o2)cc1
InChIKey: SARXQRPLWDIZLZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 456.5, ALogP 3.21, HBA 8, HBD 4, PSA 130.26, QED 0.19
Compound (SMILES): CC(=O)Nc1nc2ccc(CCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)cc2s1
InChIKey: SYQBETOPBCDPRQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 463.56, ALogP 3.46, HBA 7, HBD 2, PSA 104.7, QED 0.45
Compound (SMILES): CC(=O)[Se]c1ccccc1C(=O)O
InChIKey: DPMXBHNNOATSAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 243.12
Compound (SMILES): O=C1CCC(N2Cc3ccc(C4=C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: NUDMYJFNODNYCD-WIIYFNMSSA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(C4=C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: GVMYAADQINSFHD-UCSBTNPJSA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 626.67, ALogP 4.1, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5nc(N)sc5c4)CC3)ccc2o1
InChIKey: SRLOZBIANMLHLV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 421.53, ALogP 3.09, HBA 7, HBD 2, PSA 101.62, QED 0.51
Compound (SMILES): CC(=O)Sc1ccccc1C(=O)O
InChIKey: HIHUAMSKWMGUNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 196.23, ALogP 2.02, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): O=C1CCC(N2Cc3ccc([C@H]4C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: HEHYLGHDIMBWTB-WEYXIGNSSA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(OCCN3CCOCC3)nn12
InChIKey: AAQXIFQQTLXRNG-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human KI5B-RET kinase in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 661.73, ALogP 4.17, HBA 9, HBD 1, PSA 87.47, QED 0.28
Compound (SMILES): O=C1CCC(N2Cc3cccc(C4=C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: STQBVRVNAOULKH-VCUSLETLSA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc([C@@H]4C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: HIWCSAGDCGSEPU-DZNFTPFFSA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 628.69, ALogP 4.19, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): O=C1CCC(N2Cc3cc([C@H]4C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)ccc3C2=O)C(=O)N1
InChIKey: PFPPFUYFOLLWSU-WEYXIGNSSA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc([C@H]4C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: HIWCSAGDCGSEPU-NGQILDDCSA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 628.69, ALogP 4.19, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CSKBXRHRSWWSNP-UAHYCAMUSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from recombinant N/C-terminal 6-his tagged mouse EphA4 (Val20 to Thr547 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 782.97, ALogP 8.76, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): O=C1CN(c2c(O)cc3ccc(NCC4CC4)cc3c2F)S(=O)(=O)N1
InChIKey: OVVNHIFLGPWASE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full-length human recombinant PTPN2 incubated for 20 mins by mobile shift assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 365.39, ALogP 1.69, HBA 5, HBD 3, PSA 98.74, QED 0.77
Compound (SMILES): O=c1ccc2ccc(CCCCCN3CCN(c4cccc5sncc45)CC3)cc2[nH]1
InChIKey: NCRYSYHONVWYKZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.59, ALogP 4.67, HBA 5, HBD 1, PSA 52.23, QED 0.43
Compound (SMILES): Cn1cc(CCCC(=O)Nc2ccc(C(=O)NO)cc2)c2ccccc21
InChIKey: JCFJEAZEVAQWRL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 7.71 nM (pChEMBL 8.109999656677246)
Descriptors: MW 351.41, ALogP 3.26, HBA 4, HBD 3, PSA 83.36, QED 0.47
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: JOZBHORUTQERIO-HNNXBMFYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) incubated for 30 mins by ELISA
Measurement: IC50 = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 306.41, ALogP 2.44, HBA 3, HBD 3, PSA 78.43, QED 0.48
Compound (SMILES): O=C1CCC(N2Cc3cccc([C@@H]4C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: YEKKEZIYLYXSAP-UAYVXKRGSA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): O=C(CCCCCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(NC3CC3)nc21)NO
InChIKey: HKJCMFRABFUAJX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 190.35 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.36, ALogP 4.41, HBA 7, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5[nH]c(=O)ccc5c4)CC3)ccc2o1
InChIKey: ATTRDTQSDUNOQU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 416.48, ALogP 2.74, HBA 5, HBD 2, PSA 95.57, QED 0.52
Compound (SMILES): COc1ccc2cc(-c3ccc(NS(C)(=O)=O)cc3)ncc2c1O
InChIKey: AUDKZTURAILODR-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in HEK293T cells using L-tryptophan as substrate incubated for 24 hrs by absorbance based microplate analysis
Measurement: IC50 = 14770 nM (pChEMBL 4.829999923706055)
Descriptors: MW 344.39, ALogP 2.99, HBA 5, HBD 2, PSA 88.52, QED 0.76
Compound (SMILES): O=C1CCC(N2Cc3ccc([C@@H]4C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: HEHYLGHDIMBWTB-GZODMWGESA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(C4=C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: GVMYAADQINSFHD-FZYLFJGDSA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 626.67, ALogP 4.1, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1Cl
InChIKey: GQQBUTCPDHQVTA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 540.02, ALogP 4.76, HBA 8, HBD 6, PSA 157.37, QED 0.1
Compound (SMILES): Nc1nc2c3cc(Br)ccc3nc(-c3ccccc3)n2n1
InChIKey: DAEVVVNWLHLTCV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human recombinant Adenosine A2b receptor assessed as inhibition constant
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 340.18, ALogP 3.29, HBA 5, HBD 1, PSA 69.1, QED 0.58
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5ccc(=O)[nH]c5c4)CC3)ccc2o1
InChIKey: KIMNGVBWAHSQCA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 416.48, ALogP 2.74, HBA 5, HBD 2, PSA 95.57, QED 0.52
Compound (SMILES): O=C1CCC(N2Cc3c(cccc3[C@H]3C[C@@]3(C(=O)OCC(Cl)(Cl)Cl)c3ccc(Br)cc3)C2=O)C(=O)N1
InChIKey: BCRNBNKOOHGSPY-WEYXIGNSSA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): C[C@@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: BWAOKFFQWLQKFA-AUUYWEPGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 452.52, ALogP 1.83, HBA 8, HBD 3, PSA 125.37, QED 0.4
Compound (SMILES): Nc1ccn(Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)c(=O)n1
InChIKey: KNJMDTIFDRHCQT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 411.47, ALogP 1.59, HBA 9, HBD 3, PSA 140.95, QED 0.26
Compound (SMILES): Cn1cc(-n2ncc3cc(Cl)c(C4CCN(C5COC5)CC4)cc32)cn1
InChIKey: QNTMOHJVKJNXDF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.87, ALogP 2.99, HBA 6, HBD 0, PSA 48.11, QED 0.71
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SEWUWQJLDLQQSM-IPVIXKRZSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from recombinant N/C-terminal 6-his tagged mouse EphA4 (Val20 to Thr547 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 714.97, ALogP 7.74, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCO3
InChIKey: XPCPWVBFYFKQTO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Human coronavirus 229E
UniProt: P0C6X1
Assay: Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated 1 hr in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 326.38, ALogP 3.48, HBA 6, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cc(F)nc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: GHAOOCHLXKWFCW-FRIXSPHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.62, ALogP 4.3, HBA 7, HBD 1, PSA 90.01, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(CNc3ccnc(C(F)(F)F)c3)s2)cc1Cl
InChIKey: GQVXDNRONWTUJQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 427.88, ALogP 6.28, HBA 5, HBD 1, PSA 47.04, QED 0.5
Compound (SMILES): CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
InChIKey: KJMLCCAFCJEZFN-FOCLMDBBSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): Cl.c1ccc2c(c1)nnn2CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UFMLXCNESJKXFY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from recombinant human alpha 1D adrenoceptor extracted from CHO cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 392.53, ALogP 3.64, HBA 7, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): Cn1ccc(C(=O)N2C[C@@H]3CCc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)n1
InChIKey: JPORFXWIBQIBLN-SQJMNOBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 468.54, ALogP 4.19, HBA 6, HBD 0, PSA 67.15, QED 0.45
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NCCCCCCC(=O)NO)n2)s1
InChIKey: WQXODHHFTYPTME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-RAF (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 662.76, ALogP 6.65, HBA 9, HBD 4, PSA 146.2, QED 0.07
Compound (SMILES): CN(C(=O)Nc1ccc(F)c(Cl)c1)C1CCCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIKey: PTTWQPVEJMXILW-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 435.83, ALogP 5.14, HBA 2, HBD 2, PSA 65.2, QED 0.59
Compound (SMILES): CN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIKey: ZOGVHAJBIUZCJV-QGZVFWFLSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 437.81, ALogP 4.33, HBA 3, HBD 2, PSA 74.43, QED 0.63
Compound (SMILES): [2H]C([2H])([2H])O[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: JLOJBSFFOSCKTK-BXCJWUFQSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 BD1 (unknown origin) by Alphascreen assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 538.57, ALogP 6.53, HBA 6, HBD 0, PSA 73.39, QED 0.29
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(/C=C/C(=O)NO)cc2)ccc1O
InChIKey: VNSNXSBINKRROS-KZHHGSSRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 407.42, ALogP 3.17, HBA 6, HBD 3, PSA 112.93, QED 0.25
Compound (SMILES): CNc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
InChIKey: TWJZFXHSPBBPNI-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 507.58, ALogP 2.18, HBA 12, HBD 3, PSA 141.52, QED 0.25
Compound (SMILES): CNCCOc1ccc(-c2cc(=O)c3cc(OCCCCCC(=O)NO)cc(O)c3o2)cc1
InChIKey: SARXQRPLWDIZLZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 456.5, ALogP 3.21, HBA 8, HBD 4, PSA 130.26, QED 0.19
Compound (SMILES): CC(=O)[Se]c1ccccc1C(=O)O
InChIKey: DPMXBHNNOATSAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 243.12
Compound (SMILES): CC(=O)Sc1ccccc1C(=O)O
InChIKey: HIHUAMSKWMGUNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 196.23, ALogP 2.02, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CSKBXRHRSWWSNP-UAHYCAMUSA-N
Target: Ephrin type-A receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P54757
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from recombinant N/C-terminal 6-his tagged rat EphA5 (Ser 58 to Gln573 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 782.97, ALogP 8.76, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: JOZBHORUTQERIO-HNNXBMFYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) incubated for 30 mins by ELISA
Measurement: IC50 = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 306.41, ALogP 2.44, HBA 3, HBD 3, PSA 78.43, QED 0.48
Compound (SMILES): O=C(CCCCCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(NC3CC3)nc21)NO
InChIKey: HKJCMFRABFUAJX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 157.2 nM (pChEMBL 6.800000190734863)
Descriptors: MW 476.36, ALogP 4.41, HBA 7, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1Cl
InChIKey: GQQBUTCPDHQVTA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 540.02, ALogP 4.76, HBA 8, HBD 6, PSA 157.37, QED 0.1
Compound (SMILES): C[C@@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: BWAOKFFQWLQKFA-AUUYWEPGSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.52, ALogP 1.83, HBA 8, HBD 3, PSA 125.37, QED 0.4
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SEWUWQJLDLQQSM-IPVIXKRZSA-N
Target: Ephrin type-A receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P54757
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from recombinant N/C-terminal 6-his tagged rat EphA5 (Ser 58 to Gln573 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 714.97, ALogP 7.74, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCO3
InChIKey: XPCPWVBFYFKQTO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Human coronavirus 229E
UniProt: P0C6X1
Assay: Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated 1 hr in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 326.38, ALogP 3.48, HBA 6, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cc(F)nc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: GHAOOCHLXKWFCW-FRIXSPHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.62, ALogP 4.3, HBA 7, HBD 1, PSA 90.01, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(CNc3ccnc(C(F)(F)F)c3)s2)cc1Cl
InChIKey: GQVXDNRONWTUJQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 427.88, ALogP 6.28, HBA 5, HBD 1, PSA 47.04, QED 0.5
Compound (SMILES): CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
InChIKey: KJMLCCAFCJEZFN-FOCLMDBBSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): Cl.c1ccc2c(c1)nnn2CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UFMLXCNESJKXFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from recombinant human 5-HT2A receptor extracted from CHO cell membrane incubated for 60 mins by radioligand binding assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 392.53, ALogP 3.64, HBA 7, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): Cn1ccc(C(=O)N2C[C@@H]3CCc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)n1
InChIKey: JPORFXWIBQIBLN-SQJMNOBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 468.54, ALogP 4.19, HBA 6, HBD 0, PSA 67.15, QED 0.45
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NCCCCCCC(=O)NO)n2)s1
InChIKey: WQXODHHFTYPTME-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 662.76, ALogP 6.65, HBA 9, HBD 4, PSA 146.2, QED 0.07
Compound (SMILES): COc1ccc2cc(-c3ccc(NS(=O)(=O)C(F)(F)F)cc3)ncc2c1O
InChIKey: PAIIADUHWREBDV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to recombinant human IDO1 assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 398.36, ALogP 3.88, HBA 5, HBD 2, PSA 88.52, QED 0.7
Compound (SMILES): [2H]C([2H])([2H])O[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: JLOJBSFFOSCKTK-BXCJWUFQSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 BD2 (unknown origin) by Alphascreen assay
Measurement: IC50 = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 538.57, ALogP 6.53, HBA 6, HBD 0, PSA 73.39, QED 0.29
Compound (SMILES): CC(=O)[Se]c1ccccc1C(=O)O
InChIKey: DPMXBHNNOATSAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 243.12
Compound (SMILES): CC(=O)Sc1ccccc1C(=O)O
InChIKey: HIHUAMSKWMGUNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 196.23, ALogP 2.02, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CSKBXRHRSWWSNP-UAHYCAMUSA-N
Target: Ephrin type-A receptor 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q62413
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from recombinant N/C-terminal 6-his tagged mouse EphA6 (Ser28 to Gln546 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 782.97, ALogP 8.76, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): O=C(CCCCCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(NC3CC3)nc21)NO
InChIKey: HKJCMFRABFUAJX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 13.62 nM (pChEMBL 7.869999885559082)
Descriptors: MW 476.36, ALogP 4.41, HBA 7, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SEWUWQJLDLQQSM-IPVIXKRZSA-N
Target: Ephrin type-A receptor 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q62413
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from recombinant N/C-terminal 6-his tagged mouse EphA6 (Ser28 to Gln546 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 714.97, ALogP 7.74, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCO3
InChIKey: XPCPWVBFYFKQTO-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human calpain 1 using (DABCYL)-TPLKSPPPSPR-(EDANS) as substrate incubated for 30 mins in presence of calcium ions and GSH and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.38, ALogP 3.48, HBA 6, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cc(F)nc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: GHAOOCHLXKWFCW-FRIXSPHFSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 514.62, ALogP 4.3, HBA 7, HBD 1, PSA 90.01, QED 0.61
Compound (SMILES): CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
InChIKey: KJMLCCAFCJEZFN-FOCLMDBBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): Cl.c1ccc2c(c1)nnn2CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UFMLXCNESJKXFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from recombinant human 5-HT2A receptor extracted from CHO cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 392.53, ALogP 3.64, HBA 7, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NCCCCCCC(=O)NO)n2)s1
InChIKey: WQXODHHFTYPTME-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using fluorogenic HDAC substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 662.76, ALogP 6.65, HBA 9, HBD 4, PSA 146.2, QED 0.07
Compound (SMILES): [2H]C([2H])([2H])O[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: JLOJBSFFOSCKTK-BXCJWUFQSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by Alphascreen assay
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 538.57, ALogP 6.53, HBA 6, HBD 0, PSA 73.39, QED 0.29
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CSKBXRHRSWWSNP-UAHYCAMUSA-N
Target: Ephrin type-A receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q61772
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from recombinant N/C-terminal 6-his tagged mouse EphA7 (Ala30 to Pro549 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 782.97, ALogP 8.76, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): O=C(CCCCCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(NC3CC3)nc21)NO
InChIKey: HKJCMFRABFUAJX-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: IC50 = 201.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.36, ALogP 4.41, HBA 7, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SEWUWQJLDLQQSM-IPVIXKRZSA-N
Target: Ephrin type-A receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q61772
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from recombinant N/C-terminal 6-his tagged mouse EphA7 (Ala30 to Pro549 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 714.97, ALogP 7.74, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
InChIKey: KJMLCCAFCJEZFN-FOCLMDBBSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NCCCCCCC(=O)NO)n2)s1
InChIKey: WQXODHHFTYPTME-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic HDAC substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 662.76, ALogP 6.65, HBA 9, HBD 4, PSA 146.2, QED 0.07
Compound (SMILES): COc1ccc2cc(-c3ccc(NS(=O)(=O)C(F)(F)F)cc3)ncc2c1O
InChIKey: PAIIADUHWREBDV-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Binding affinity to recombinant human TDO assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 398.36, ALogP 3.88, HBA 5, HBD 2, PSA 88.52, QED 0.7
Compound (SMILES): [2H]C([2H])([2H])O[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: JLOJBSFFOSCKTK-BXCJWUFQSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.57, ALogP 6.53, HBA 6, HBD 0, PSA 73.39, QED 0.29