lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)Nc1nnc(-c2ccccc2)s1
InChIKey: AYAZOMSTWAJWHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of full length human recombinant mitochondrial carbonic anhydrase 5A pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 256.31, ALogP 0.82, HBA 5, HBD 2, PSA 97.97, QED 0.85
Compound (SMILES): COc1ccc(-c2nnc(NS(N)(=O)=O)s2)cc1
InChIKey: QSHUVOXSBUMLSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of full length human recombinant mitochondrial carbonic anhydrase 5A pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.34, ALogP 0.83, HBA 6, HBD 2, PSA 107.2, QED 0.87
Compound (SMILES): COCc1c(Cl)ccc2c1CC[C@H]2c1ncc[nH]1
InChIKey: CMNAOKMSNCWOHS-LLVKDONJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 262.74, ALogP 3.29, HBA 2, HBD 1, PSA 37.91, QED 0.92
Compound (SMILES): NS(=O)(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIKey: VSZGEYZPVJRSPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of full length human recombinant mitochondrial carbonic anhydrase 5A pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 335.21, ALogP 1.58, HBA 5, HBD 2, PSA 97.97, QED 0.89
Compound (SMILES): CS(=O)(=O)c1nnc(NS(N)(=O)=O)s1
InChIKey: JWUGIVSQNVELBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of full length human recombinant mitochondrial carbonic anhydrase 5A pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 258.31, ALogP -1.44, HBA 7, HBD 2, PSA 132.11, QED 0.68
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC
InChIKey: JSKUWFIZUALZLX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 477.46, ALogP 4.8, HBA 7, HBD 1, PSA 88.6, QED 0.41
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIKey: SIVVDUDKHBTSKI-CLOONOSVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 505.62, ALogP 5.8, HBA 4, HBD 4, PSA 116.76, QED 0.32
Compound (SMILES): Cc1nc2ccccc2nc1N/N=C/c1ccc(O)cc1
InChIKey: WDPUHMPVZBSBGB-LICLKQGHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.31, ALogP 3.09, HBA 5, HBD 2, PSA 70.4, QED 0.57
Compound (SMILES): Cc1cc(C(=O)N(CC2CC2)CC2CCCO2)ccc1-c1ccccc1
InChIKey: HDBSZQAXQQMBHC-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]oxytocin from human vasopressin V1b receptor expressed in CHO cells by filtration binding assay
Measurement: Ki > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.47, ALogP 4.69, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Nc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: UVESBJXBNNCHGR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cell based assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 578.68, ALogP 5.75, HBA 9, HBD 2, PSA 126.8, QED 0.26
Compound (SMILES): Oc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: QZAVQVPYZPNEQB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cell based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 579.67, ALogP 5.88, HBA 9, HBD 2, PSA 121.01, QED 0.25
Compound (SMILES): Sc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: QURASFLBSZXYIT-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human cloned Akt2 expressed in Drosophila S2 cells by HTRF assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 595.74, ALogP 6.46, HBA 9, HBD 2, PSA 100.78, QED 0.21
Compound (SMILES): NC(=O)Nc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: YTZVNXUWNDRIBW-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human cloned Akt2 expressed in Drosophila S2 cells by HTRF assay
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 621.71, ALogP 5.66, HBA 9, HBD 3, PSA 155.9, QED 0.21
Compound (SMILES): c1ccc(-c2cc3c(ccn4cnnc34)nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1
InChIKey: CQWLALVPQNJOGT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cell based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 563.67, ALogP 6.17, HBA 8, HBD 1, PSA 100.78, QED 0.26
Compound (SMILES): Cc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: LTQUYIDRVVZZIM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cell based assay
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 577.7, ALogP 6.48, HBA 8, HBD 1, PSA 100.78, QED 0.24
Compound (SMILES): ClCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: LYZNFELLVFJDML-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by cell based assay
Measurement: IC50 = 113.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 612.14, ALogP 6.91, HBA 8, HBD 1, PSA 100.78, QED 0.2
Compound (SMILES): CN1CCN(Cc2nnc3c4cc(-c5ccccc5)c(-c5ccc(CN6CCC(c7n[nH]c(-c8ccccn8)n7)CC6)cc5)nc4ccn23)CC1
InChIKey: RZYIGEQNJODIFX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human cloned Akt2 expressed in Drosophila S2 cells by HTRF assay
Measurement: IC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 675.84, ALogP 5.92, HBA 10, HBD 1, PSA 107.26, QED 0.21
Compound (SMILES): OCCNCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12
InChIKey: VAUFUYIXMLRDFA-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human cloned Akt2 expressed in Drosophila S2 cells by HTRF assay
Measurement: IC50 = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 636.76, ALogP 5.25, HBA 10, HBD 3, PSA 133.04, QED 0.17
Compound (SMILES): Nc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(n6cnc(-c7ccccn7)c6)CC5)cc4)nc3ccn12
InChIKey: SOQCDPYLBRSPBU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human cloned Akt1 expressed in Drosophila S2 cells by HTRF assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 577.7, ALogP 6.29, HBA 9, HBD 1, PSA 103.05, QED 0.25
Compound (SMILES): COc1cc(O)ccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1
InChIKey: RQXOBAMSPDGWSL-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK4/cyclin D3 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 454.53, ALogP 4.24, HBA 6, HBD 3, PSA 93.3, QED 0.38
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)cc(O)c3[C@]2(C)C1=O
InChIKey: GEWLYFZWVLXQME-MRXNPFEDSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha by scintillation proximity assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 331.28, ALogP 0.71, HBA 7, HBD 4, PSA 147.15, QED 0.58
Compound (SMILES): N[C@@H](COC(c1cccc(F)c1)c1ccccc1OCc1ccccc1)C(=O)O
InChIKey: ADUSZEGHFWRTQS-AIBWNMTMSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT-1 expressed in HEK293 cells assessed as reduction in [3H]-glycine uptake preincubated for 30 mins followed by 3H]-glycine addition measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.43, ALogP 3.92, HBA 4, HBD 2, PSA 81.78, QED 0.57
Compound (SMILES): Nc1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2Cl)cc1Cl
InChIKey: CJXUHPRULWSPBE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRb
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 469.25, ALogP 5.49, HBA 4, HBD 3, PSA 97.11, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1)[C@]12C[C@H]1/C(=N\O)c1ccccc1O2
InChIKey: FPXPIEZPAXSELW-RGNAGUPPSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.31, ALogP 2.65, HBA 4, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(F)cc1Cl
InChIKey: MSSKZLHARRXFKT-VNUWRVCDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5HT2B receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 199.66, ALogP 2.54, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): O=c1c(Cc2ccc(-c3ccccc3)cc2)c(-c2ccc(O)cc2)oc2cc(O)c(O)cc12
InChIKey: STHKIFKPJCKJAJ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 1 expressed in Escherichia coli TB1 by competitive inhibition assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 436.46, ALogP 5.83, HBA 5, HBD 3, PSA 90.9, QED 0.31
Compound (SMILES): Oc1ccc(-c2ccccc2)c(O)c1
InChIKey: LYXCJGJSIWFKHZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate after 10 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 186.21, ALogP 2.76, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CC(=O)O.NS(=O)(=O)c1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1
InChIKey: GHXINAYGWMDMBQ-UQIIZPHYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Agonist activity at beta-1 adrenergic receptor in guinea pig trachea assessed as inhibition of electrical stimulation-induced muscle contraction
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.65, ALogP 2.75, HBA 7, HBD 5, PSA 142.11, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(-c2cccs2)s1
InChIKey: COFDIHZDVVMZPB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 302.38, ALogP 3.91, HBA 5, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: ULOPTMHLYHSKIY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 365.77, ALogP 4.96, HBA 4, HBD 1, PSA 72.45, QED 0.52
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cccnc1
InChIKey: PYVJEAZDEZTGIS-UBKPWBPPSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.04, ALogP 2.78, HBA 5, HBD 3, PSA 94.81, QED 0.53
Compound (SMILES): CC(CC(=O)/N=C(\N)NCCCc1c[nH]cn1)c1ccccc1
InChIKey: NTHUVTORAXKPJS-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Activity at guinea pig recombinant histamine H2 receptor-Gsalpha fusion protein expressed in Sf9 cells by steady-state GTPase activity assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 313.4, ALogP 1.97, HBA 2, HBD 3, PSA 96.16, QED 0.41
Compound (SMILES): N/C(=N\C(=O)Cc1c[nH]c2ccccc12)NCCCc1c[nH]cn1
InChIKey: IACQTGSSMZJQPH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig atrium assessed as increase in heart rate
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 324.39, ALogP 1.5, HBA 2, HBD 4, PSA 111.95, QED 0.31
Compound (SMILES): N/C(=N\C(=O)CCc1c[nH]c2ccccc12)NCCCc1c[nH]cn1
InChIKey: UZGNSWKIWQZYQQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig atrium assessed as increase in heart rate
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 338.42, ALogP 1.89, HBA 2, HBD 4, PSA 111.95, QED 0.3
Compound (SMILES): CC(=O)O.CC(C)NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: KGLPPDRMRKNOLZ-JCOPYZAKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Agonist activity at beta-1 adrenergic receptor in guinea pig trachea assessed as inhibition of electrical stimulation-induced muscle contraction
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 536.74, ALogP 3.79, HBA 7, HBD 5, PSA 128.12, QED 0.17
Compound (SMILES): CC(=O)O.NS(=O)(=O)c1ccccc1CCCCOCCCCCCNC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: VAIBMXNTQZFQCJ-JIDHJSLPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Agonist activity at beta-1 adrenergic receptor in guinea pig trachea assessed as inhibition of electrical stimulation-induced muscle contraction
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 494.65, ALogP 2.75, HBA 7, HBD 5, PSA 142.11, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(NC=O)c2)c1.O=C(O)/C=C/C(=O)O
InChIKey: AIQSQNBXZYYDNO-RHWBLDFMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Agonist activity at beta-1 adrenergic receptor in guinea pig trachea assessed as inhibition of electrical stimulation-induced muscle contraction
Measurement: EC50 = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 507.65, ALogP 2.83, HBA 7, HBD 5, PSA 150.98, QED 0.12
Compound (SMILES): CN(CCC(=O)/N=C(\N)NCCCc1c[nH]cn1)C(=O)c1cc2ccccc2[nH]1
InChIKey: HICAAISICQLQCN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced contractions
Measurement: Kd = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 395.47, ALogP 1.42, HBA 3, HBD 4, PSA 132.26, QED 0.26
Compound (SMILES): CC(=O)/N=C(\N)NCCCc1c[nH]cn1
InChIKey: PWESNUDCWDBFNS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor expressed in insect Sf9 cells co-expressing RGS19 fusion protein and Gialpha2, Gbeta1gamma2 assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 209.25, ALogP -0.21, HBA 2, HBD 3, PSA 96.16, QED 0.36
Compound (SMILES): CCC(=O)/N=C(\N)NCCCc1c[nH]cn1
InChIKey: NDEWHFAPFGGMKU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor expressed in insect Sf9 cells co-expressing RGS19 fusion protein and Gialpha2, Gbeta1gamma2 assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 223.28, ALogP 0.18, HBA 2, HBD 3, PSA 96.16, QED 0.38
Compound (SMILES): CCCC(=O)/N=C(\N)NCCCc1c[nH]cn1
InChIKey: XVZKDKXYAADAMU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor expressed in insect Sf9 cells co-expressing RGS19 fusion protein and Gialpha2, Gbeta1gamma2 assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 237.31, ALogP 0.57, HBA 2, HBD 3, PSA 96.16, QED 0.38
Compound (SMILES): Cn1c(=O)c(=O)[nH]c2ccc(CN3CCN(c4cccc5[nH]c(-c6ccc(C(C)(C)C)cc6)nc45)CC3)cc21
InChIKey: WNLQUIYBVROEKG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at rat recombinant GnRH receptor assessed as inhibition of [D-Trp6]-GnRH-stimulated LH release from rat pituitary cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 522.65, ALogP 4.39, HBA 6, HBD 2, PSA 90.02, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1
InChIKey: DJBINAQGDWQBRE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at rat recombinant GnRH receptor assessed as inhibition of [D-Trp6]-GnRH-stimulated LH release from rat pituitary cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 599.74, ALogP 5.3, HBA 7, HBD 2, PSA 102.91, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1
InChIKey: XHQHYXWJUZSIFJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at rat recombinant GnRH receptor assessed as inhibition of [D-Trp6]-GnRH-stimulated LH release from rat pituitary cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 509.61, ALogP 3.77, HBA 6, HBD 3, PSA 113.77, QED 0.32
Compound (SMILES): Cn1c(Br)nc2c(N)ncnc21
InChIKey: ICJDGKILGBQWGF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 228.05, ALogP 0.71, HBA 5, HBD 1, PSA 69.62, QED 0.67
Compound (SMILES): CCn1cnc2ncnc(N)c21
InChIKey: HCTWNRRHYBYREK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 163.18, ALogP 0.43, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl
InChIKey: KBTNVJNLEFHBSO-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): COc1ccc(-c2cc3nnc(-c4ccccc4)nc3s2)cc1
InChIKey: NCPMGOXPOHLXNY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 319.39, ALogP 4.43, HBA 5, HBD 0, PSA 47.9, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6c(c5)NCC(=O)N6)CC4)cccc3[nH]2)cc1
InChIKey: JKWMGGLQCBTHMW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at rat recombinant GnRH receptor assessed as inhibition of [D-Trp6]-GnRH-stimulated LH release from rat pituitary cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 494.64, ALogP 5.21, HBA 5, HBD 3, PSA 76.29, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6nccnc6c5)CC4)cccc3[nH]2)cc1
InChIKey: AVEVJMZJJJDOCI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor assessed as inhibition of [D-Trp6]-GnRH-stimulated [3H]IP reduction
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 476.63, ALogP 5.79, HBA 5, HBD 1, PSA 60.94, QED 0.36
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: ZSEDMNMFODMQRD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-flunitrazepam from human GABAA alpha3beta3gamma2 expressed in HEK293T cells by liquid scintillation counting method
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 356.39, ALogP 2.78, HBA 6, HBD 0, PSA 69.37, QED 0.53
Compound (SMILES): CCn1c(Br)nc2c(N)ncnc21
InChIKey: GACDSQLJMZANKT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 242.08, ALogP 1.19, HBA 5, HBD 1, PSA 69.62, QED 0.76
Compound (SMILES): CCCn1cnc2c(N)ncnc21
InChIKey: QTULKOMMYIUZQD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 177.21, ALogP 0.82, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): CCCn1cnc2ncnc(N)c21
InChIKey: RKILQGBFRKICCA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 177.21, ALogP 0.82, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): CCCn1c(Br)nc2c(N)ncnc21
InChIKey: ATNWURROUOXVHM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 256.11, ALogP 1.58, HBA 5, HBD 1, PSA 69.62, QED 0.83
Compound (SMILES): CC(C)n1cnc2ncnc(N)c21
InChIKey: WAPXYHTXSGPYEX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 177.21, ALogP 0.99, HBA 5, HBD 1, PSA 69.62, QED 0.7
Compound (SMILES): CC(C)n1c(Br)nc2c(N)ncnc21
InChIKey: AFKIJCJUVRTHPD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 256.11, ALogP 1.75, HBA 5, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): CCC(C)n1cnc2c(N)ncnc21
InChIKey: WUUGZXPFGNZPJO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 191.24, ALogP 1.38, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CCC(C)n1cnc2ncnc(N)c21
InChIKey: BGOHKQUJUJKDHS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 191.24, ALogP 1.38, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CCC(C)n1c(Br)nc2c(N)ncnc21
InChIKey: HDNHXVSBLXMYPH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 270.13, ALogP 2.14, HBA 5, HBD 1, PSA 69.62, QED 0.85
Compound (SMILES): Cc1ccc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: JLIZHCYTSUGKKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl T315I mutant by liquid scintillation counting
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 501.59, ALogP 6.04, HBA 7, HBD 4, PSA 117.85, QED 0.19
Compound (SMILES): Cc1ccc(NCc2ccc(/C=C/C(=O)NO)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: HIRRHXZKTMZOHN-PKNBQFBNSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by liquid scintillation counting
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 452.52, ALogP 4.72, HBA 7, HBD 4, PSA 112.06, QED 0.17
Compound (SMILES): CN(C(=O)c1ccc(C(=O)Nc2ccccc2N)cc1)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: CECVMCWVJXADBQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by liquid scintillation counting
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 515.58, ALogP 5.39, HBA 7, HBD 3, PSA 126.13, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6nccnc56)CC4)cccc3[nH]2)cc1
InChIKey: MRIRODCBQYGJJC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed in HEK293T cells assessed as inhibition of GnRH-induced calcium mobilization preincubated for 15 mins followed by agonist addition by FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 476.63, ALogP 5.79, HBA 5, HBD 1, PSA 60.94, QED 0.36
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(C)n1-2
InChIKey: LOZNAQDBHKVLRN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 332.79, ALogP 3.56, HBA 4, HBD 0, PSA 43.07, QED 0.64
Compound (SMILES): CC(C)Cn1cnc2c(N)ncnc21
InChIKey: LCEAETGVBDMRDT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 191.24, ALogP 1.06, HBA 5, HBD 1, PSA 69.62, QED 0.77
Compound (SMILES): CC(C)Cn1cnc2ncnc(N)c21
InChIKey: MTYBVEYDFQNTBG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 191.24, ALogP 1.06, HBA 5, HBD 1, PSA 69.62, QED 0.77
Compound (SMILES): CC(C)Cn1c(Br)nc2c(N)ncnc21
InChIKey: RLPKQFORPDRBQT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 270.13, ALogP 1.83, HBA 5, HBD 1, PSA 69.62, QED 0.84
Compound (SMILES): CCCCn1cnc2c(N)ncnc21
InChIKey: BKXMJMZKKNIYRD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 191.24, ALogP 1.21, HBA 5, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): Nc1ncnc2c1nc(Br)n2C1CCCCC1
InChIKey: IVKXIMVGTFMPDF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 296.17, ALogP 2.68, HBA 5, HBD 1, PSA 69.62, QED 0.82
Compound (SMILES): CCCCn1c(Br)nc2c(N)ncnc21
InChIKey: FKNNQOCJLMQVAV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 270.13, ALogP 1.97, HBA 5, HBD 1, PSA 69.62, QED 0.87
Compound (SMILES): C=CCCn1cnc2c(N)ncnc21
InChIKey: LMZZJSTVOIDJFV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 189.22, ALogP 0.98, HBA 5, HBD 1, PSA 69.62, QED 0.73
Compound (SMILES): C=CCCn1c(Br)nc2c(N)ncnc21
InChIKey: PZPGDJLTSOBNOR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 268.12, ALogP 1.75, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): NNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: GGNICRLLGZPDME-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.24, ALogP 0.17, HBA 6, HBD 4, PSA 156.04, QED 0.27
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCOC(=O)c2cccnc2)cc1
InChIKey: YPFKJHJILXIYNQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 376.42, ALogP 2.82, HBA 6, HBD 3, PSA 106.34, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1Nc1ncc(-c2cccnc2)cn1
InChIKey: JUZVLELTCCUPPD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by liquid scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 515.58, ALogP 5.68, HBA 7, HBD 4, PSA 134.92, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2C1CC1
InChIKey: QKMZACGKMJHVSI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 0.74, HBA 5, HBD 1, PSA 69.62, QED 0.69
Compound (SMILES): C=CCn1c(Br)nc2c(N)ncnc21
InChIKey: RSFSQISQTSQYRO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.09, ALogP 1.36, HBA 5, HBD 1, PSA 69.62, QED 0.65
Compound (SMILES): Nc1ncnc2c1ncn2C1CCC1
InChIKey: JGFAEEKLMAWINF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 189.22, ALogP 1.13, HBA 5, HBD 1, PSA 69.62, QED 0.73
Compound (SMILES): Nc1ncnc2c1nc(Br)n2C1CCC1
InChIKey: ODVHXPRTEZXIFW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 268.12, ALogP 1.9, HBA 5, HBD 1, PSA 69.62, QED 0.8
Compound (SMILES): Nc1ncnc2c1nc(Br)n2C1CCCC1
InChIKey: UIZPGNXMMMDTHD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 282.15, ALogP 2.29, HBA 5, HBD 1, PSA 69.62, QED 0.81
Compound (SMILES): Nc1ncnc2c1nc(Br)n2C1CCCCCC1
InChIKey: JMSCEGYZXSOMTL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 310.2, ALogP 3.07, HBA 5, HBD 1, PSA 69.62, QED 0.65
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: WFLUSHRKBAULOF-KGUVVTLUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 643.02, ALogP 5.01, HBA 7, HBD 2, PSA 126.4, QED 0.25
Compound (SMILES): NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1
InChIKey: BETYXZSFUFTOLC-GXSJLCMTSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 235.34, ALogP -0.66, HBA 5, HBD 4, PSA 88.99, QED 0.54
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2)c1
InChIKey: JDRSQGJWTVRNGM-QFBILLFUSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 373.93, ALogP 2.14, HBA 5, HBD 4, PSA 75, QED 0.53
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2cccc(Cl)c2)c1
InChIKey: VWCMAGONQJHIJZ-LPHOPBHVSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS
Measurement: Ki = 95180 nM (pChEMBL 4.019999980926514)
Descriptors: MW 373.93, ALogP 2.14, HBA 5, HBD 4, PSA 75, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)nc2)cc1Nc1ncc(-c2cccnc2)cn1
InChIKey: VCASEALJISDVCZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by liquid scintillation counting
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 516.57, ALogP 5.07, HBA 8, HBD 4, PSA 147.81, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)s2)cc1Nc1ncc(-c2cccnc2)cn1
InChIKey: WSOUPZRFRJNSQF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by liquid scintillation counting
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 521.61, ALogP 5.74, HBA 8, HBD 4, PSA 134.92, QED 0.2
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)cn3)c2)cc1
InChIKey: XNLVVTGACFLHMS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by liquid scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 501.55, ALogP 5.37, HBA 7, HBD 4, PSA 134.92, QED 0.22
Compound (SMILES): Nc1ncnc2ncn(CCO)c12
InChIKey: XOMKQMGJBJAMCE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 179.18, ALogP -0.6, HBA 6, HBD 2, PSA 89.85, QED 0.64
Compound (SMILES): Nc1ncnc2c1nc(Br)n2CCO
InChIKey: HPCQLQBYCLLETI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 258.08, ALogP 0.16, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): Nc1ncnc2c1ncn2CCCO
InChIKey: BLZBVHFRNUTFCH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 193.21, ALogP -0.21, HBA 6, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): Nc1ncnc2ncn(CCCO)c12
InChIKey: NNEBGUABQWKLQH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 193.21, ALogP -0.21, HBA 6, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): Nc1ncnc2c1nc(Br)n2CCCO
InChIKey: MUZYIFHIQGFDMZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 272.11, ALogP 0.55, HBA 6, HBD 2, PSA 89.85, QED 0.8
Compound (SMILES): CC(O)Cn1cnc2c(N)ncnc21
InChIKey: MJZYTEBKXLVLMY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 193.21, ALogP -0.21, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): CC(O)Cn1cnc2ncnc(N)c21
InChIKey: GJQYTEXMDZPNSH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 193.21, ALogP -0.21, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): CC(O)Cn1c(Br)nc2c(N)ncnc21
InChIKey: MMKXSEBGGSBLDX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki >= 100000 nM (pChEMBL 4)
Descriptors: MW 272.11, ALogP 0.55, HBA 6, HBD 2, PSA 89.85, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccc3ccccc3c2)n2ncnc2n1
InChIKey: WPVMVODGPNYYEV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.31, ALogP 3.33, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4ncccc4n3c2=O)cc1
InChIKey: ZUQSIVIEDRMHRP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as blockade of NECA-mediated inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 412.41, ALogP 2.69, HBA 8, HBD 1, PSA 103.41, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cc1
InChIKey: DOTPRVGBFHKZSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl T315I mutant by liquid scintillation counting
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 506.59, ALogP 6.04, HBA 7, HBD 4, PSA 122.03, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1Nc1ncc(-c2cccnc2)s1
InChIKey: MMIKNEYLJPHVLH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by liquid scintillation counting
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 520.62, ALogP 6.34, HBA 7, HBD 4, PSA 122.03, QED 0.19
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cn1
InChIKey: COKPSJDRWXOYAG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by liquid scintillation counting
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 507.58, ALogP 5.43, HBA 8, HBD 4, PSA 134.92, QED 0.22
Compound (SMILES): Nc1ncnc2ncn(CC(O)CO)c12
InChIKey: XYJGQIGHFQBRNV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 209.21, ALogP -1.24, HBA 7, HBD 3, PSA 110.08, QED 0.58
Compound (SMILES): Nc1ncnc2c1nc(Br)n2CC(O)CO
InChIKey: XXTHNUCUAMMCPB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki >= 100000 nM (pChEMBL 4)
Descriptors: MW 288.11, ALogP -0.48, HBA 7, HBD 3, PSA 110.08, QED 0.66
Compound (SMILES): Nc1ncnc2c1ncn2CCc1ccccc1
InChIKey: MALQBKDZBRRFOM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 239.28, ALogP 1.65, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): Nc1ncnc2c1nc(Br)n2CCc1ccccc1
InChIKey: LQIMXMMBTNEKMZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.18, ALogP 2.41, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)nc2)cc1Nc1ncc(-c2cccnc2)s1
InChIKey: NSNLRAKUIBYWMK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by liquid scintillation counting
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 521.61, ALogP 5.74, HBA 8, HBD 4, PSA 134.92, QED 0.2
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)s1
InChIKey: AAAHTCZONLHYSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl T315I mutant by liquid scintillation counting
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 512.62, ALogP 6.1, HBA 8, HBD 4, PSA 122.03, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)s2)cc1Nc1ncc(-c2cccnc2)s1
InChIKey: HYGZPVUYBNKBRK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by liquid scintillation counting
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 526.65, ALogP 6.41, HBA 8, HBD 4, PSA 122.03, QED 0.18
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cc1
InChIKey: CJXZQDNBKDLDLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl T315I mutant by liquid scintillation counting
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 431.48, ALogP 4.32, HBA 7, HBD 4, PSA 116.24, QED 0.27
Compound (SMILES): COC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1
InChIKey: MKAIHDAGQJQAHA-KRWDZBQOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 420.44, ALogP 3.15, HBA 6, HBD 3, PSA 134.94, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2nc3ccccc3o2)c([N+](=O)[O-])c1
InChIKey: FHSFUCNKKOYZKD-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 317.28, ALogP 3.8, HBA 7, HBD 0, PSA 112.31, QED 0.53
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2ncnc2n1
InChIKey: LRHHXKBKRNNFRV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of rat DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorotate as substrate by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.25, ALogP 3.2, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)NO)cc2)cc1Nc1ncc(-c2cccnc2)s1
InChIKey: PPWZJWBTTSZJNT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by liquid scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 445.5, ALogP 4.63, HBA 7, HBD 4, PSA 116.24, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cc1)NO
InChIKey: DVPOFWNODQBJNT-DHZHZOJOSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl T315I mutant by liquid scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 457.52, ALogP 4.72, HBA 7, HBD 4, PSA 116.24, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)s1)NO
InChIKey: IKGFSNOPTDDJGY-VQHVLOKHSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl T315I mutant by liquid scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.54, ALogP 4.78, HBA 8, HBD 4, PSA 116.24, QED 0.18
Compound (SMILES): c1ccc2sc(SSc3nc4ccccc4s3)nc2c1
InChIKey: AFZSMODLJJCVPP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 332.5, ALogP 5.71, HBA 6, HBD 0, PSA 25.78, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H](CCCCN)N=[N+]=[N-])C(C)(C)C)C(=O)O
InChIKey: ILZIUWFCRPDRRN-CCWZFZQHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity to human NTR1
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 829.02, ALogP 1.5, HBA 10, HBD 10, PSA 330.92, QED 0.02