lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2cc3cnc(N4CCCCC4)nc3nc2-c2ccc(CN3CCC(c4nnc(-c5ccccn5)[nH]4)CC3)cc2)cc1
InChIKey: RYUMJRVPFLUECC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 607.77, ALogP 6.91, HBA 8, HBD 1, PSA 99.61, QED 0.21
Compound (SMILES): c1ccc(-c2cc3cnc(N4CCOCC4)nc3nc2-c2ccc(CN3CCC(c4nnc(-c5ccccn5)[nH]4)CC3)cc2)cc1
InChIKey: JAMBSYYIFVKXOS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 609.74, ALogP 5.76, HBA 9, HBD 1, PSA 108.84, QED 0.24
Compound (SMILES): OC1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: DVAZWOXQVNJJPK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 623.77, ALogP 5.88, HBA 9, HBD 2, PSA 119.84, QED 0.22
Compound (SMILES): C[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)C[C@H](C)O1
InChIKey: ZOAZOJRIZYTSSL-WMPKNSHKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 637.79, ALogP 6.53, HBA 9, HBD 1, PSA 108.84, QED 0.21
Compound (SMILES): C[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)C[C@H](C)N1
InChIKey: HUZZCXSPSDWSTD-WMPKNSHKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 636.81, ALogP 6.11, HBA 9, HBD 2, PSA 111.64, QED 0.21
Compound (SMILES): C[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CCN1
InChIKey: WAEIYUXLBCHFAM-RUZDIDTESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 622.78, ALogP 5.72, HBA 9, HBD 2, PSA 111.64, QED 0.23
Compound (SMILES): C[C@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CCN1
InChIKey: WAEIYUXLBCHFAM-VWLOTQADSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 622.78, ALogP 5.72, HBA 9, HBD 2, PSA 111.64, QED 0.23
Compound (SMILES): CN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: JXLMTKNUQUEKTP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 622.78, ALogP 5.67, HBA 9, HBD 1, PSA 102.85, QED 0.24
Compound (SMILES): C[C@@H]1CN[C@@H](C)CN1c1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: OIQCCSDAEMDIQV-IZZNHLLZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 636.81, ALogP 6.11, HBA 9, HBD 2, PSA 111.64, QED 0.21
Compound (SMILES): CN(C)CCNc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: DXXDEHCBUVTKSQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 610.77, ALogP 5.89, HBA 9, HBD 2, PSA 111.64, QED 0.2
Compound (SMILES): O[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CCN1
InChIKey: GEUJZAFEKBKRHA-WJOKGBTCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 624.75, ALogP 4.65, HBA 10, HBD 3, PSA 131.87, QED 0.23
Compound (SMILES): CN(C)C1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: VGPHGBKROHTXGE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 650.83, ALogP 6.45, HBA 9, HBD 1, PSA 102.85, QED 0.2
Compound (SMILES): c1ccc(-c2cc3cnc(-n4ccnc4)nc3nc2-c2ccc(CN3CCC(c4nnc(-c5ccccn5)[nH]4)CC3)cc2)cc1
InChIKey: YSEFCBBQCYGIKD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 590.7, ALogP 6.1, HBA 9, HBD 1, PSA 114.19, QED 0.24
Compound (SMILES): CC(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: YFWVAYGDSFKIJW-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 650.79, ALogP 5.59, HBA 9, HBD 1, PSA 119.92, QED 0.24
Compound (SMILES): CS(=O)(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: CZZAPGYQDMJOEO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 686.85, ALogP 5, HBA 10, HBD 1, PSA 136.99, QED 0.23
Compound (SMILES): CN(C)C(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: FKIRVEJKZMAERK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 679.83, ALogP 5.72, HBA 9, HBD 1, PSA 123.16, QED 0.23
Compound (SMILES): CN(C)CC(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: IPKCBFKZZCKGDL-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 693.86, ALogP 5.13, HBA 10, HBD 1, PSA 123.16, QED 0.22
Compound (SMILES): c1ccc(-c2cc3cnc(N4CCn5cnnc5C4)nc3nc2-c2ccc(CN3CCC(c4nnc(-c5ccccn5)[nH]4)CC3)cc2)cc1
InChIKey: CLGHRVKBVKFOQI-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 646.76, ALogP 5.53, HBA 11, HBD 1, PSA 130.32, QED 0.24
Compound (SMILES): OCCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: RKJKVLYWYOKZCG-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 652.81, ALogP 5.03, HBA 10, HBD 2, PSA 123.08, QED 0.22
Compound (SMILES): CN1CC(N2CCN(c3ncc4cc(-c5ccccc5)c(-c5ccc(CN6CCC(c7nnc(-c8ccccn8)[nH]7)CC6)cc5)nc4n3)CC2)C1
InChIKey: QIMZVHOQNSASMQ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 677.86, ALogP 5.35, HBA 10, HBD 1, PSA 106.09, QED 0.23
Compound (SMILES): CN1CCN(c2cc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3cn2)CC1
InChIKey: HGJRXEBEESPYHD-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 621.79, ALogP 6.28, HBA 8, HBD 1, PSA 89.96, QED 0.22
Compound (SMILES): CC1(C)C[C@@H](CN2CCC(F)(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)CCO1
InChIKey: DKNDOKIVCXTFHJ-HNNXBMFYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel Nav1.5 by voltage-clamp method
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 431.38, ALogP 4.73, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CC(C)c1nc2cccnc2n1-c1ccc(C[C@H](NC2=C(Br)C(=O)C23CCCCC3)C(=O)O)cc1
InChIKey: BTGVFQXCQFVKOT-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 537.46, ALogP 5.27, HBA 6, HBD 2, PSA 97.11, QED 0.43
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(C3(C(F)(F)F)CC3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: JHBJKRQQEIQKHE-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 603.44, ALogP 5.74, HBA 6, HBD 2, PSA 97.11, QED 0.36
Compound (SMILES): CN(CC(=O)N(C)C(CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: ZAFTWOVROZMXTK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 420.38, ALogP 4.73, HBA 3, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2)cc(OC)c1OC
InChIKey: FQCMIMYFHWLFTJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 364.4, ALogP 3.23, HBA 4, HBD 2, PSA 72.58, QED 0.73
Compound (SMILES): COc1cc(C2=C(c3cn(COCC[Si](C)(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: OBFNFWMFLWGMPB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant SRC
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 494.66
Compound (SMILES): COCn1cc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)NC2)c2ccccc21
InChIKey: FXOKLOPGTMWYLS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.45, ALogP 3.31, HBA 6, HBD 1, PSA 70.95, QED 0.65
Compound (SMILES): O[C@H]1C[C@H](CN2CC[C@H](c3ccc(F)cc3Cl)[C@@H](O)C2)Cc2cccnc21
InChIKey: JWRFFRGIXWVGLV-PTLICHBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from human cloned mu opioid receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.89, ALogP 3.32, HBA 4, HBD 2, PSA 56.59, QED 0.84
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: HOVAGTYPODGVJG-VOQCIKJUSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA assessed as dissociation constant
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 194.18, ALogP -2.57, HBA 6, HBD 4, PSA 99.38, QED 0.39
Compound (SMILES): Clc1ccc([C@@]23CNC[C@@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-GZMMTYOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human cloned NET
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: VLNHDKDBGWXJEE-GYHUNEDQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from k-Y312A-receptor expressed in HEK 293 cells
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)C(C)C
InChIKey: AGTSSZRZBSNTGQ-ITZCFHCWSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 1570.86
Compound (SMILES): COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-HHHXNRCGSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
InChIKey: JWOGUUIOCYMBPV-VWIQTCEGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 623.8, ALogP 3.07, HBA 7, HBD 3, PSA 138.84, QED 0.31
Compound (SMILES): C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: IPHULAIUXUVCHH-VPCXQMTMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1b infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 500.16, ALogP -1.13, HBA 11, HBD 6, PSA 244.14, QED 0.23
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: VBVLSXPOMAONNK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.36, ALogP 2.46, HBA 5, HBD 0, PSA 63.91, QED 0.75
Compound (SMILES): N#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1ccco1
InChIKey: LVWJHQUXRQBOKQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.39, ALogP 3.96, HBA 6, HBD 1, PSA 99.63, QED 0.73
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: GZNIYOXWFCDBBJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 307.36, ALogP 2.46, HBA 5, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): COc1ccccc1CC(=O)Nc1cc(Cl)ccc1O
InChIKey: NFQRAOAGEVHPQA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 291.73, ALogP 3.24, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
InChIKey: OYONTEXKYJZFHA-SSHUPFPWSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Binding constant for SRPK2 kinase domain
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O
InChIKey: ZWVLMQTXUWMUII-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of Ron
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 456.43, ALogP 4.21, HBA 5, HBD 2, PSA 104.45, QED 0.61
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tel-fused Tie2 kinase-mediated mouse BaF3 cell proliferation
Measurement: IC50 = 1167 nM (pChEMBL 5.929999828338623)
Descriptors: MW 614.22, ALogP 5.02, HBA 10, HBD 2, PSA 102.93, QED 0.34
Compound (SMILES): c1cc(-c2cccs2)nc(-c2cccs2)c1
InChIKey: LCLYDMCIQMLZFX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 243.36, ALogP 4.54, HBA 3, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): [O-][S+]1CC(O)C(O)C(O)CC(O)CC(O)C(O)C(O)C(O)C1
InChIKey: ZCFDZGVJJBUOOF-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 344.38, ALogP -4.58, HBA 9, HBD 8, PSA 184.9, QED 0.2
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cncnc1
InChIKey: RITKUWAOEQBXTJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 400.36, ALogP 4.31, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): CN1CCN(C[C@H](c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: DJVJRXDBDBMWFD-JPKZNVRTSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibition of 5HT1D receptor by competition radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 3.61, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(C)cc(C)nc12
InChIKey: FLZZFWBNYJNHMY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat heart membrane homogenates
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 398.48, ALogP 3.77, HBA 5, HBD 0, PSA 59.73, QED 0.58
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O
InChIKey: YNNCJPLSEBDJPD-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.51, ALogP 4.1, HBA 5, HBD 3, PSA 91.68, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cncnc1
InChIKey: SJHUSHHZUDUTHB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 400.36, ALogP 4.31, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCC1
InChIKey: WHYGWEJJAHPBQA-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.57, ALogP 5.02, HBA 5, HBD 3, PSA 91.68, QED 0.37
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccc(F)cc2C1
InChIKey: MMZVCOZOFNZWBM-RNCFNFMXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 250.32, ALogP 2.04, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as effect on Abeta40 level after 24 hrs by DELFIA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C.Cl
InChIKey: PIQVDUKEQYOJNR-VZXSFKIWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)NCCC2CCCC2)cc1C(=O)Nc1ccc(N)nc1
InChIKey: CLEGTVIMOPPIBR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 998 nM (pChEMBL 6)
Descriptors: MW 366.47, ALogP 3.53, HBA 4, HBD 3, PSA 97.11, QED 0.73
Compound (SMILES): O=C1NCCc2nc(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)c(-c3ccccc3)cc21
InChIKey: CWDGPBQWSLGFNO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 541.66, ALogP 5.26, HBA 6, HBD 2, PSA 99.69, QED 0.3
Compound (SMILES): CN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: UGXRNXXGEXPELZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 679.88, ALogP 5.6, HBA 10, HBD 1, PSA 106.09, QED 0.2
Compound (SMILES): O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nnc(-c6ncccn6)[nH]5)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: WHGOLOJWJWTKAV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.63, ALogP 5.21, HBA 7, HBD 2, PSA 116.34, QED 0.3
Compound (SMILES): O=c1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)[nH]2)c[nH]1
InChIKey: WODXCEOADJHAKH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.64, ALogP 5.11, HBA 6, HBD 3, PSA 123.42, QED 0.26
Compound (SMILES): Nc1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)[nH]2)cn1
InChIKey: RPJKTTWXGDPQJT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 554.66, ALogP 5.4, HBA 7, HBD 3, PSA 129.47, QED 0.25
Compound (SMILES): O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nnc(-c6cnccn6)[nH]5)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: GDHFXVDRDHDCCN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 = 8428 nM (pChEMBL 5.070000171661377)
Descriptors: MW 540.63, ALogP 5.21, HBA 7, HBD 2, PSA 116.34, QED 0.3
Compound (SMILES): COc1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)[nH]2)cn1
InChIKey: JLQPVVYLBVGTJX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 569.67, ALogP 5.83, HBA 7, HBD 2, PSA 112.68, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: YUMYYTORLYHUFW-MSKIIMLESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 527.69, ALogP 3.55, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: UXZRCIBKIDILEF-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin induced check point
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 344.44, ALogP 2.39, HBA 4, HBD 4, PSA 96.25, QED 0.69
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccn2)cc1)OCC1CCCO1
InChIKey: PLUSCNOLGPTWEQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK-499 from human ERG channel in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.53, ALogP 3.84, HBA 7, HBD 2, PSA 123.69, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1
InChIKey: FJZXDUKUMALHNP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.43, ALogP 4.83, HBA 4, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccc(F)cn2)cc1)OCC1CCCO1
InChIKey: DOCMMXGLCNAMKG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK-499 from human ERG channel in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.52, ALogP 3.98, HBA 7, HBD 2, PSA 123.69, QED 0.45
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIKey: JLZZODAWIHKLRO-DEOSSOPVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 493.99, ALogP 6.21, HBA 3, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1
InChIKey: ZGDSBEUMPIMXBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.5, ALogP 4.33, HBA 7, HBD 3, PSA 115.16, QED 0.39
Compound (SMILES): COc1ccc(-c2cnc3c(Br)cnn3c2)cc1
InChIKey: PEXKNSGOEOREKM-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): CC1=C[C@@H]([C@@H]2Oc3c(F)cc(F)cc3-c3ccc4c(c32)C(C)=CC(C)(C)N4)CCC1
InChIKey: NNEGFNICKYKFDF-FYSMJZIKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human progesterone receptor in human T47D cells assessed as alkaline phosphatase activity
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 407.5, ALogP 7.42, HBA 2, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCCC1
InChIKey: IMCMJLZQYAUSFW-IUCAKERBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 184.28, ALogP 0.98, HBA 2, HBD 1, PSA 46.33, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)ccn4c3N)cc2)c1
InChIKey: HZIZEKOMOILAJT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 437.51, ALogP 4.94, HBA 6, HBD 3, PSA 102.27, QED 0.37
Compound (SMILES): N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIKey: QUCGMGPKIXAWPQ-INIZCTEOSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 333.43, ALogP 2.03, HBA 4, HBD 2, PSA 84.66, QED 0.71
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: MINABFBKQMEGEQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 498.51, ALogP 5.22, HBA 7, HBD 1, PSA 87.38, QED 0.35
Compound (SMILES): CCCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: QQANYCOFSUVVIT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met phosphorylation in human PC3 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 526.57, ALogP 6.1, HBA 7, HBD 1, PSA 87.38, QED 0.26
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCCC1
InChIKey: IZWPGYBNYFIMCH-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro test for inhibitory activity against human dipeptidyl peptidase IV.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 184.28, ALogP 1.13, HBA 2, HBD 1, PSA 46.33, QED 0.71
Compound (SMILES): CC(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: RDTVTSXTFYXNSG-VDJJYNAHSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1197.36
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
InChIKey: CHHIPNJJEBORFF-RAXMXZHQSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1541.73
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
InChIKey: IACBBBQNAJFAFV-IYYHOOIISA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1560.74
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc([N+](=O)[O-])cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: HOAQFSRQYFNWHM-REVPGNRISA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1208.39
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: ZVTPXCLAUHRNCD-BHOFPIRXSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1594.8
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc([N+](=O)[O-])cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: COAMWEYLYLSVCM-AQPQCNDHSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1347.51
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: KYHOGWCSGFSFNN-PUADLLEESA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1178.84
Compound (SMILES): CNCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: QIRVFTJJSHEARZ-BPBSOZPZSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1192.86
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](N(C)C(=O)c2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: FXNXFWJCFNNAGW-FRNCAALFSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1205.86
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N(C)C(=O)c2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: FXNXFWJCFNNAGW-ORNBTOTJSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1205.86
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HWONPRTUWQWZEL-PGWXRHKCSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1128.82
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: BZAYOOJOPITECN-PUADLLEESA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1220.88
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(N)=O)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: NUDYDMKAGGKUJL-YKOWYFKLSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1263.9
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: YBFNHZBTLNAFLE-FKKAZWNESA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1607.28
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: AQPTXVNPBKVPKV-XQNVDWLZSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1678.36
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCOCCOCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: KEQLKLNNERRVOU-YSDDOURYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1810.52
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(N)=O)NC1=O
InChIKey: YRGDPKNQHDGATE-AFEFVFPDSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1023.64
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)NC1=O
InChIKey: AKICOXAXTFVPHX-JSTKZNKXSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1176.87
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)C(N)=O)NC1=O
InChIKey: WJEXPJGSGBZZOP-JWTYNQANSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 1325.93
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(NC(N)=O)cc2)C(N)=O)NC1=O
InChIKey: WXYLGZXPSGFEPH-HTCOSKFYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1228.86
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(NC(N)=O)cc2)C(N)=O)NC1=O
InChIKey: WXYLGZXPSGFEPH-MQPLHKJVSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 1228.86
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: AROMUEFGOQGFHF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.6, ALogP 6.34, HBA 7, HBD 1, PSA 87.38, QED 0.25
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: OHLUERTUZNIQEE-GOSISDBHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 542.57, ALogP 5.07, HBA 8, HBD 2, PSA 107.61, QED 0.28
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@H](C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: OHLUERTUZNIQEE-SFHVURJKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met phosphorylation in human PC3 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 542.57, ALogP 5.07, HBA 8, HBD 2, PSA 107.61, QED 0.28
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(NC(N)=O)cc2)C(=O)NCC(=O)O)NC1=O
InChIKey: AYMGLXRMUVDDGT-OUPMBCEASA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1286.89
Compound (SMILES): CONC(=O)Nc1ccc(C[C@@H]2NC(=O)[C@H](NC(=O)[C@H](N)Cc3ccc(Cl)cc3)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIKey: FAZJEADZIKXOCO-BPBSOZPZSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 1250.9
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(=O)NO)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WTIXWXBCEROCIJ-PUADLLEESA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1236.88