lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.Oc1cc2c(cc1O)[C@]13CCCC[C@H]1CCN3CC2
InChIKey: LEAKCGGRDMEORB-MIRNQTQTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 259.35, ALogP 2.75, HBA 3, HBD 2, PSA 43.7, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)C1CCCN1CC2
InChIKey: MVIOZTSBCZNBFR-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4/beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): c1c2c(cc3c1OCO3)C1CCCN1CC2
InChIKey: JIMJBWVPDMZLDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 217.27, ALogP 2.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): COc1cc2c(cc1O)CCN1CCCC21
InChIKey: UPVYRZXWGMSCFU-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4/beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 219.28, ALogP 2.09, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): COc1cc2c(cc1O)C1CCCN1CC2
InChIKey: DWRNFZKLXGRMQH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 219.28, ALogP 2.09, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): Br.Oc1cc2c(cc1O)C1CCCN1CC2
InChIKey: HTUZPGCRCQEZOU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 205.26, ALogP 1.79, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): COc1cc2c(cc1O)CCN(C)C2
InChIKey: VKAPHOQGGQKBAI-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4/beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 193.25, ALogP 1.39, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1
InChIKey: GYQWKTIZRYVFEM-UHFFFAOYSA-N
Target: Neuronal calcium sensor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P62166
Assay: Binding affinity to human NCS1 expressed in Escherichia coli BL21 Star (DE3) by fluorescence emission assay
Measurement: Kd = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 358.47, ALogP 5.46, HBA 3, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
InChIKey: VXKCYKXMVUMKKQ-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 480.68, ALogP 3.53, HBA 5, HBD 1, PSA 69.88, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: UDXLWODFRMOKRH-ZUVMSYQZSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 429.56, ALogP 5.9, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): N#CCc1ccc(-c2ccc(/C=C/C(=O)NO)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: ZDEMAYQXILUXCI-QHHAFSJGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 446.98, ALogP 6.06, HBA 3, HBD 2, PSA 73.12, QED 0.33
Compound (SMILES): Cc1ncc2c(n1)CCN(C(=O)c1cc(Cl)c(O)cc1O)C2
InChIKey: OIYQOJBOWPOPMU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from HSP90 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 319.75, ALogP 2.05, HBA 5, HBD 2, PSA 86.55, QED 0.84
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccc(Br)cc1
InChIKey: JRDUVAUQGLWQSV-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia coli BL21/DE3 assessed as inhibition of actin fiber growth pre-incubated for 30 mins before polymerized actin addition and followed by Alexa fluro 488 phalloidin addition and measured after 1 hr under dark condition
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 477.37, ALogP 4.38, HBA 6, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nnnn2-c2ccccc2)c(O)c2ccccc12)c1ccccc1
InChIKey: WXOOMOIYDWURQC-UHFFFAOYSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 475.56, ALogP 4.47, HBA 8, HBD 2, PSA 110, QED 0.35
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1
InChIKey: MFEOAVQPFYZKIH-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FAM-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) measured after 30 to 60 mins in absence of TCEP buffer by fluorescence polarization assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 440.55, ALogP 4.74, HBA 6, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): O=C1NC[C@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@@H](CC2CCCCC2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)C1=O
InChIKey: RNBZJLOFSRJJMQ-RUPCYPOASA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 733.95, ALogP 4.59, HBA 6, HBD 2, PSA 113.5, QED 0.23
Compound (SMILES): O=C1NC[C@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)C1=O
InChIKey: ILECMSXDFSLYHA-XOXLXNDPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 786.03, ALogP 5.23, HBA 6, HBD 2, PSA 113.5, QED 0.22
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(-c2cn(CCC3CCCC3)nn2)c1
InChIKey: JVKHKNXEQDIDAW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor-de-Lys as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.48, ALogP 4.37, HBA 5, HBD 2, PSA 85.83, QED 0.64
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(-c2cn(Cc3ccccc3)nn2)cc1
InChIKey: YMPVECIMQAQHDJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 using Fluor-de-Lys as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.43, ALogP 3.84, HBA 5, HBD 2, PSA 85.83, QED 0.54
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2)c1Cl
InChIKey: ROVPPJCAODUFRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of 6-His tagged BRAF V600E mutant (445 to 723 residues) (unknown origin)
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 424.89, ALogP 3.62, HBA 6, HBD 2, PSA 93.09, QED 0.63
Compound (SMILES): O=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1cccc(OC(F)(F)F)c1
InChIKey: IWCGRJRLSWGIIP-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1 assessed as inactivated-state block using double pulse protocol by patch-clamp electrophysiology/cell based assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 497.44, ALogP 3.81, HBA 9, HBD 1, PSA 112.89, QED 0.35
Compound (SMILES): O=C(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1ccccc1
InChIKey: PYIJFQHNPPKBFX-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1 assessed as inactivated-state block using double pulse protocol by patch-clamp electrophysiology/cell based assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 413.44, ALogP 2.91, HBA 8, HBD 1, PSA 103.66, QED 0.44
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: PNBIDSMJDDJULQ-JCUDBWTNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 in human SJSA1 cells assessed as induction of p21 expression
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 657.66, ALogP 7.38, HBA 5, HBD 1, PSA 104.64, QED 0.26
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(CC(=O)O)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
InChIKey: HNLHOKSDTBAERS-CWIPYCOQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 in human HCT116 cells expressing p53 assessed as upregulation of p21 mRNA expression after 7 hrs by quantitative RT-PCR analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 695.71, ALogP 7.51, HBA 6, HBD 1, PSA 104.64, QED 0.24
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(Cc2nnn[nH]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: KENRSCUSWCVFPT-ZJTSJXPUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 592.59, ALogP 5.8, HBA 6, HBD 1, PSA 108.91, QED 0.35
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(Cc2noc(=O)[nH]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: YBMODFWQBWSTTG-FIULFVJVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 608.59, ALogP 5.97, HBA 6, HBD 1, PSA 113.34, QED 0.34
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)NS(=O)(=O)C(F)(F)F)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: KVURUXGLNAWILE-ZJTSJXPUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 699.64, ALogP 6.4, HBA 6, HBD 1, PSA 117.69, QED 0.32
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)C(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: HKMNSIXDWLMKFA-JVUUKAHWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 608.58, ALogP 6.09, HBA 5, HBD 1, PSA 108.82, QED 0.35
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)CO)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: OCIDJOZAAORGQC-RRYSNUMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 582.59, ALogP 6, HBA 5, HBD 1, PSA 91.75, QED 0.39
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(N)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: LQFZONHTRLPWKM-ZJTSJXPUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 567.58, ALogP 5.92, HBA 4, HBD 1, PSA 97.54, QED 0.43
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(N)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: MANSWCXFKVIKPE-HIJQLYNKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 579.59, ALogP 5.92, HBA 4, HBD 1, PSA 97.54, QED 0.42
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CS(N)(=O)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: OGTCBKWJBDPSAX-PAHOUZJPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 615.64, ALogP 5.34, HBA 5, HBD 1, PSA 114.61, QED 0.43
Compound (SMILES): C#CCOCC(C(=O)N1CC[C@@H]2C[C@@H]3CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N3[C@@H]2C1)c1ccccc1
InChIKey: VTZIYPDRLPFNEM-ZWRHVNEKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.64, ALogP 1.51, HBA 5, HBD 2, PSA 90.98, QED 0.42
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(C(=O)C(OCC#CC#CCOC(C(=O)N4CC[C@@H]5C[C@@H]6CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N6[C@@H]5C4)c4ccccc4)c4ccccc4)C[C@H]3N2C1=O
InChIKey: CNHIJRXXUZNFIO-TXLCXPLDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 959.2, ALogP 2.7, HBA 10, HBD 4, PSA 181.96, QED 0.21
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: JYVXDEQFHMIAOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of 6-His tagged BRAF V600E mutant (445 to 723 residues) (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 408.43, ALogP 3.11, HBA 6, HBD 2, PSA 93.09, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(Nc2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: BNSGXSJZSVYGHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of 6-His tagged BRAF V600E mutant (445 to 723 residues) (unknown origin)
Measurement: IC50 = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 424.89, ALogP 3.62, HBA 6, HBD 2, PSA 93.09, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(N(C)c2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: WWMXFNLVPRQJSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of 6-His tagged BRAF V600E mutant (445 to 723 residues) (unknown origin)
Measurement: IC50 = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 422.46, ALogP 3.13, HBA 6, HBD 1, PSA 84.3, QED 0.66
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(N(C)c2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: XEUDESATLDVKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of 6-His tagged BRAF V600E mutant (445 to 723 residues) (unknown origin)
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 438.91, ALogP 3.65, HBA 6, HBD 1, PSA 84.3, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(N(C)c2ccc3ncn(C)c(=O)c3c2)c1Cl
InChIKey: DRDNFDHFSSEUBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of 6-His tagged BRAF V600E mutant (445 to 723 residues) (unknown origin)
Measurement: IC50 = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 438.91, ALogP 3.65, HBA 6, HBD 1, PSA 84.3, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(N(CC)c2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: UILUWCJMOMIDSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of 6-His tagged BRAF V600E mutant (445 to 723 residues) (unknown origin)
Measurement: IC50 = 197.3 nM (pChEMBL 6.710000038146973)
Descriptors: MW 436.48, ALogP 3.52, HBA 6, HBD 1, PSA 84.3, QED 0.61
Compound (SMILES): Cc1nn(-c2c(F)cccc2F)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: FJVQPRGTCIODCC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 485.93, ALogP 5.79, HBA 5, HBD 0, PSA 30.29, QED 0.44
Compound (SMILES): Cc1nn(-c2ncccc2F)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: ITMZJOPRUNLERC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 468.93, ALogP 5.04, HBA 6, HBD 0, PSA 43.18, QED 0.54
Compound (SMILES): Cc1nn(-c2c(F)cccc2CN(C)C)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: LZFIWAYOZYIQLL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 525.04, ALogP 5.71, HBA 6, HBD 0, PSA 33.53, QED 0.43
Compound (SMILES): Cc1nn(-c2ncccc2CN(C)C)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: ZRGKPHKRYIGCMJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 508.04, ALogP 4.97, HBA 7, HBD 0, PSA 46.42, QED 0.49
Compound (SMILES): Cc1nn(-c2c(F)cccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: IDMYWOHNBHPTII-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 497.97, ALogP 5.14, HBA 6, HBD 1, PSA 50.52, QED 0.54
Compound (SMILES): CNCc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1.O=C(O)C(O)C(O)C(=O)O
InChIKey: NLPQEJNUWGRTSY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 511.01, ALogP 5.37, HBA 6, HBD 1, PSA 42.32, QED 0.5
Compound (SMILES): Cc1nn(-c2ncccc2-c2ncc[nH]2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
InChIKey: GEUSWMKIWGBJHY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 517.01, ALogP 5.29, HBA 7, HBD 1, PSA 71.86, QED 0.4
Compound (SMILES): Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: CQKWYQOOVWQULQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 480.97, ALogP 4.4, HBA 7, HBD 1, PSA 63.41, QED 0.6
Compound (SMILES): COCc1cccnc1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1.O=C(O)C(O)C(O)C(=O)O
InChIKey: XBUYPLROAWZOJW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 495, ALogP 5.05, HBA 7, HBD 0, PSA 52.41, QED 0.5
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O
InChIKey: KTTNFIOZYNBKEY-YIOJSCHVSA-N
Target: Synaptojanin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43426
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ1 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 <= 15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 600.49, ALogP 1.47, HBA 15, HBD 9, PSA 257.04, QED 0.12
Compound (SMILES): CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1
InChIKey: COOGVHJHSCBOQT-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 221.31, ALogP 0.72, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): CN1CCN(c2cc(C3CCCC3)nc(N)n2)CC1
InChIKey: XRRHZMPFHWPMIR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 261.37, ALogP 1.47, HBA 5, HBD 1, PSA 58.28, QED 0.87
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2CCNCC2)n1
InChIKey: UYXWQSZIUMRFIW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.35, ALogP 1.13, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CN[C@@H]1CCN(c2cc(C3CCCC3)nc(N)n2)C1
InChIKey: JVAPCPQDDCZQRB-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 261.37, ALogP 1.51, HBA 5, HBD 2, PSA 67.07, QED 0.86
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2CC[C@@H](N)C2)n1
InChIKey: IOYMEVXWUXSZAX-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 247.35, ALogP 1.25, HBA 5, HBD 2, PSA 81.06, QED 0.82
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2CC(N)C2)n1
InChIKey: DMQGRIJTXNTELD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 233.32, ALogP 0.86, HBA 5, HBD 2, PSA 81.06, QED 0.79
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2C[C@H]3CCCN[C@H]3C2)n1
InChIKey: IJGBPZUPXXTBBG-OCCSQVGLSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd < 0.1 nM (pChEMBL 10)
Descriptors: MW 287.41, ALogP 1.9, HBA 5, HBD 2, PSA 67.07, QED 0.87
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2C[C@H]3CCN[C@H]3C2)n1
InChIKey: WWLWSAHRMZWXPB-YPMHNXCESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 273.38, ALogP 1.51, HBA 5, HBD 2, PSA 67.07, QED 0.85
Compound (SMILES): CN1C[C@@H]2CN(c3cc(C4CCCC4)nc(N)n3)C[C@@H]2C1
InChIKey: BOZHGGFYHRCPMG-BETUJISGSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 287.41, ALogP 1.71, HBA 5, HBD 1, PSA 58.28, QED 0.9
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2CCC3(CCCN3)C2)n1
InChIKey: BJCCJZOEFDQQHO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 287.41, ALogP 2.05, HBA 5, HBD 2, PSA 67.07, QED 0.87
Compound (SMILES): CN[C@H]1CN(c2cc(C3CCCC3)nc(N)n2)C[C@@H]1O
InChIKey: ADNLUQHYCDGVML-RYUDHWBXSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 277.37, ALogP 0.49, HBA 6, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2C[C@H]3NCCO[C@@H]3C2)n1
InChIKey: MAKOJAOOBNXDOF-CHWSQXEVSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 289.38, ALogP 0.89, HBA 6, HBD 2, PSA 76.3, QED 0.84
Compound (SMILES): CCc1cc(N2CC[C@@H](NC)C2)nc(N)n1
InChIKey: YTSCCHQLULFXJD-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 221.31, ALogP 0.42, HBA 5, HBD 2, PSA 67.07, QED 0.77
Compound (SMILES): CCc1cc(N2CC[C@@H](N)C2)nc(N)n1
InChIKey: AZBCGUPNGHWKDL-SSDOTTSWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 207.28, ALogP 0.16, HBA 5, HBD 2, PSA 81.06, QED 0.72
Compound (SMILES): CN[C@@H]1CCN(c2cc(C(C)C)nc(N)n2)C1
InChIKey: MPMKEVCRBCBJMY-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 235.34, ALogP 0.98, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CCCCc1cc(N2CC[C@@H](NC)C2)nc(N)n1
InChIKey: AAINEFSCHYZRDZ-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 249.36, ALogP 1.2, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CN[C@@H]1CCN(c2cc(Cc3ccccc3)nc(N)n2)C1
InChIKey: QYMGHIAMJHEVHC-CYBMUJFWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 283.38, ALogP 1.45, HBA 5, HBD 2, PSA 67.07, QED 0.89
Compound (SMILES): CN[C@@H]1CCN(c2cc(C3CC3)nc(N)n2)C1
InChIKey: DNUJGUITKFDBAL-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 233.32, ALogP 0.73, HBA 5, HBD 2, PSA 67.07, QED 0.81
Compound (SMILES): CN[C@@H]1CCN(c2cc(C3CCC3)nc(N)n2)C1
InChIKey: CEDPAKWFXHNETN-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 247.35, ALogP 1.12, HBA 5, HBD 2, PSA 67.07, QED 0.84
Compound (SMILES): CN[C@@H]1CCN(c2cc(C3CCCCC3)nc(N)n2)C1
InChIKey: YGIIEYJCEMDSRT-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd < 0.1 nM (pChEMBL 10)
Descriptors: MW 275.4, ALogP 1.9, HBA 5, HBD 2, PSA 67.07, QED 0.88
Compound (SMILES): CN[C@@H]1CCN(c2cc(C(C)(C)C)nc(N)n2)C1
InChIKey: VMMSSXXGEPOROQ-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 249.36, ALogP 1.15, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1
InChIKey: KOFSTHKYIBCVEC-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 235.33, ALogP 0.89, HBA 5, HBD 2, PSA 81.06, QED 0.76
Compound (SMILES): CN[C@@H]1CCN(c2cc(C34CC5CC(CC(C5)C3)C4)nc(N)n2)C1
InChIKey: OSRIFGUDXAOACA-BCFZYGEVSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd < 0.1 nM (pChEMBL 10)
Descriptors: MW 327.48, ALogP 2.32, HBA 5, HBD 2, PSA 67.07, QED 0.89
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2CCCC3)C1
InChIKey: ZWSSEDGUWNMSRJ-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 247.35, ALogP 0.74, HBA 5, HBD 2, PSA 67.07, QED 0.81
Compound (SMILES): CN[C@@H]1CCN(c2cc(C(F)(F)F)nc(N)n2)C1
InChIKey: ZSNJGYMDDSYJHS-ZCFIWIBFSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Cell based cAMP Assays (pA2)
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 261.25, ALogP 0.88, HBA 5, HBD 2, PSA 67.07, QED 0.83
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)N2CC[C@@H](C(=O)O)C2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: VZZITKBMNYFVPR-OQZRLNFTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 677.69, ALogP 6.37, HBA 5, HBD 1, PSA 112.06, QED 0.33
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)N2CC[C@H](C(=O)O)C2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: VZZITKBMNYFVPR-RHWDBWQKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 677.69, ALogP 6.37, HBA 5, HBD 1, PSA 112.06, QED 0.33
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccccn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: UNKIPWCTGDLSKY-MMYUMUNASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 613.65, ALogP 7.69, HBA 4, HBD 0, PSA 67.34, QED 0.26
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccccc2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: AWJWXXHHLFWIPR-XCXSIRTKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 612.66, ALogP 8.29, HBA 3, HBD 0, PSA 54.45, QED 0.26
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2cc(C(=O)O)ccn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: GEDLWRDUBQVNGB-JCUDBWTNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 657.66, ALogP 7.38, HBA 5, HBD 1, PSA 104.64, QED 0.26
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2nc(CC(=O)O)cs2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: XCRGKBIGLYHHMI-HEBVPBOISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 677.72, ALogP 7.38, HBA 6, HBD 1, PSA 104.64, QED 0.24
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C(=O)CO)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: SYEJHQQRLZNDAL-GXAGMUTGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 677.72, ALogP 6.92, HBA 7, HBD 1, PSA 104.64, QED 0.23
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccc(C(=O)O)cn2)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: OTQRFDJHHZHHNT-OZLMZZSTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay: The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag¿-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.As the potencies of the HDM2 inhibitors increased, an improved HTRF assay (HTRF2 assay) was developed. All assay conditions remained the same as described above, with the exception of the following changes in reagent concentrations: 0.2 nM GST-hMDM2 (1-188), 0.5 nM biotinylated-p53 (1-83), 0.18 nM SA-XLent, and 100 mM KF.
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 659.63, ALogP 6.72, HBA 6, HBD 1, PSA 113.87, QED 0.27
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@](C)(Cc2ccc(C(=O)O)cn2)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: OTQRFDJHHZHHNT-LNHQPZRBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay: The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag¿-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.As the potencies of the HDM2 inhibitors increased, an improved HTRF assay (HTRF2 assay) was developed. All assay conditions remained the same as described above, with the exception of the following changes in reagent concentrations: 0.2 nM GST-hMDM2 (1-188), 0.5 nM biotinylated-p53 (1-83), 0.18 nM SA-XLent, and 100 mM KF.
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 659.63, ALogP 6.72, HBA 6, HBD 1, PSA 113.87, QED 0.27
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: MMMRATAUUXFRID-CRNKYVSFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 668.84, ALogP 0.67, HBA 8, HBD 10, PSA 258.77, QED 0.06
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)N[C@@H](CCCCN)C(=O)O)c(C)c1
InChIKey: HKAQHNOFQGGZDF-XJYHXZFBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 682.87, ALogP 0.98, HBA 8, HBD 10, PSA 258.77, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c(C)cccc1C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: FWBKKQMWKRKOEQ-JVVMDBNWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs
Measurement: Ki = 0.236 nM (pChEMBL 9.630000114440918)
Descriptors: MW 696.89, ALogP 1.48, HBA 8, HBD 10, PSA 258.77, QED 0.05
Compound (SMILES): CCc1cccc(C)c1C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: VPMPPAOHKTUTJH-XJYHXZFBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs
Measurement: Ki = 0.961 nM (pChEMBL 9.020000457763672)
Descriptors: MW 682.87, ALogP 0.92, HBA 8, HBD 10, PSA 258.77, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XOKJUHKHJMOTKH-JVVMDBNWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 690.85, ALogP 1.21, HBA 8, HBD 10, PSA 258.77, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: ZVUDQBLUCSEYMI-JVVMDBNWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 690.85, ALogP 1.21, HBA 8, HBD 10, PSA 258.77, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OZUVMQFMTPBKPC-JKWLULBVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 679.82, ALogP 0.53, HBA 8, HBD 11, PSA 274.56, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: YHUCQCOKZSACOI-XUJYPJAKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig brain membranes
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 640.79, ALogP 0.05, HBA 8, HBD 10, PSA 258.77, QED 0.06
Compound (SMILES): COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
InChIKey: HIVDHOVSADNOOW-KWMCUTETSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 499.52, ALogP 4.93, HBA 8, HBD 0, PSA 103.99, QED 0.34
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nnc(C3(c4ccccc4)CC3)o2)C1=O
InChIKey: IYSJAKSFBLSTEX-ACSYHNTCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.54, ALogP 5.33, HBA 6, HBD 0, PSA 85.53, QED 0.36
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(-c3ccc([C@H]4CC[C@H](C(=O)O)CC4)cc3)nc(C(F)(F)F)n2)cc1
InChIKey: DDAWTSCZLAACFR-GVUKDKGQSA-N
Target: Transcriptional regulator ERG (SINGLE PROTEIN), Homo sapiens
UniProt: P11308
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.61, ALogP 5.33, HBA 6, HBD 2, PSA 119.21, QED 0.37