lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCc1ccc(C(=O)NC2N=C(c3ccccc3F)c3ccccc3N(C)C2=O)cc1
InChIKey: PWMMVCOAZIQYGS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.55, ALogP 5.13, HBA 3, HBD 1, PSA 61.77, QED 0.5
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCC2(C[C@@H]1N1CCCC1)OCCO2
InChIKey: NFIYELFTWUFXOM-OALUTQOASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa from guinea pig brain membranes using [3H]ethylketocyclazocine as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 427.37, ALogP 3.75, HBA 4, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): CCCN1CCC[C@H]2c3cccc(O)c3CC[C@H]21
InChIKey: ANYSYRVXKLTFPB-DZGCQCFKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): S=C(NCCCCc1c[nH]cn1)NC1CCCCC1
InChIKey: UWFZTDNPEGTXAY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonism of the histamine H3-receptor in the rat cerebral cortex.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 280.44, ALogP 2.53, HBA 2, HBD 3, PSA 52.74, QED 0.55
Compound (SMILES): Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: VYNIUBZKEWJOJP-UNMCSNQZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Binding affinity for cholesterol 17-alpha-hydroxylase
Measurement: Ki = 1625 nM (pChEMBL 5.789999961853027)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: VYNIUBZKEWJOJP-IFMALSPDSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of lanosterol 14-alpha-demethylase in hamster hepatic microsomes
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): Nc1ccc(SC[C@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: VYNIUBZKEWJOJP-IRLDBZIGSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: In vitro inhibitory concentration against heme oxygenase 1 from rat spleen
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc(OCc3ccccc3)cc2)CC1
InChIKey: FYVVIEIXYWNGDL-VPUSJEBWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 548.64, ALogP 2.37, HBA 6, HBD 2, PSA 119.49, QED 0.49
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCC(=O)Nc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: FVTLWMVHJCFCJX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 706.84, ALogP 6.9, HBA 9, HBD 2, PSA 145.69, QED 0.12
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCCC(=O)Nc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: PBNKWFOVOSXATB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 720.86, ALogP 7.29, HBA 9, HBD 2, PSA 145.69, QED 0.09
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)CCCOC(=O)c1c(CC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: ATVZZAXDSVBSGX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 791, ALogP 8.48, HBA 9, HBD 1, PSA 136.9, QED 0.07
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IYWDGVNLLWLWKC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 610.72, ALogP 6.88, HBA 8, HBD 1, PSA 115.65, QED 0.12
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)c1ccc(COC(=O)c2c(CC)nc(CCC)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc1
InChIKey: XYDYLGJCXRWTMO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 695.87, ALogP 8.09, HBA 8, HBD 1, PSA 118.89, QED 0.1
Compound (SMILES): O=C(c1ccc(O)cc1)N1CCc2c(n(Cc3cccc(O)c3)c3ccccc23)C1
InChIKey: PURKDPDGYFFSOV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Escherichia coli Enoyl-[acyl-carrier-protein] reductase was determined
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 398.46, ALogP 4.3, HBA 4, HBD 2, PSA 65.7, QED 0.54
Compound (SMILES): O=C(c1ccc(O)cc1)N1CCc2c(n(Cc3ccccc3)c3ccccc23)C1
InChIKey: QDFMACRGINWYFW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Escherichia coli Enoyl-[acyl-carrier-protein] reductase was determined
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 382.46, ALogP 4.59, HBA 3, HBD 1, PSA 45.47, QED 0.56
Compound (SMILES): COC(=O)Cn1c2c(c3ccccc31)CCN(C(=O)c1ccc(O)cc1)C2
InChIKey: SXMHDYRUGCLEBU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Escherichia coli Enoyl-[acyl-carrier-protein] reductase was determined
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 364.4, ALogP 2.72, HBA 5, HBD 1, PSA 71.77, QED 0.73
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccc(C(F)(F)F)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: XKDCRXFJHGOCJK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 455.41, ALogP 4.41, HBA 3, HBD 1, PSA 61.77, QED 0.59
Compound (SMILES): Cn1c2c(c3ccccc31)CCN(C(=O)c1ccc(O)cc1)C2
InChIKey: HULPDUSLVKXARL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Escherichia coli Enoyl-[acyl-carrier-protein] reductase was determined
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 306.37, ALogP 3.08, HBA 3, HBD 1, PSA 45.47, QED 0.75
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JGQHJNHOTSHMQR-JYZGIZETSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Functional activity at the mouse melanocortin 3 receptor
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1265.4
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: SYHQUPOPQRNSKD-MWENBVLMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1485.8
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: MTMPCPNOILQDFF-YQQYPUKXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 2.
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1443.72
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(-c3n[nH]c(N)n3)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: PPGNOEGUZVQNDQ-QLOVBTAGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1496.74
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2F)c2ccccc21
InChIKey: NIQAYAGJQYCQNK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 426.45, ALogP 3.88, HBA 3, HBD 2, PSA 77.56, QED 0.52
Compound (SMILES): CN(C(=O)NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccccc1
InChIKey: BCAYFVWDGNYAJC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.43, ALogP 3.79, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1Cl
InChIKey: HQGAUHGLDUZZOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 374.84, ALogP 4.98, HBA 6, HBD 2, PSA 97.42, QED 0.67
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@@H]1CSSC[C@H](C(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: ZIHRAPFYJSDXSV-GSUAPFLGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 2.
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1523.81
Compound (SMILES): CCN(CC)C(=N)NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC1=O
InChIKey: KQECKNLMOCTCPM-OKICCPFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1493.82
Compound (SMILES): O=[N+]([O-])c1ccc(CC2=NCCN2)cc1
InChIKey: YVRQVZDDBLLPEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.22, ALogP 1.14, HBA 4, HBD 1, PSA 67.53, QED 0.59
Compound (SMILES): C[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: SPQYFKZBWJXPTC-PFRDHEKVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 286.46, ALogP 5.15, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccc(Br)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: FHCLUARBHKHIQK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 448.32, ALogP 4.02, HBA 3, HBD 1, PSA 61.77, QED 0.66
Compound (SMILES): COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1
InChIKey: IARGFZHXWHLMNG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 < 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 424.49, ALogP 2.46, HBA 8, HBD 2, PSA 110.51, QED 0.42
Compound (SMILES): Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(C)cc(C#N)cc1C
InChIKey: YALKQTNPKCPCSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 354.42, ALogP 4.63, HBA 6, HBD 2, PSA 97.42, QED 0.71
Compound (SMILES): CCCc1nc(CNC(=O)OC(C)(C)C)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CLEHJTRAGJJQHS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 517.59, ALogP 4.45, HBA 8, HBD 3, PSA 147.91, QED 0.29
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2ccccn2)n1
InChIKey: WEHXTYFZRAPTMR-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 410.26, ALogP 5.61, HBA 4, HBD 1, PSA 68.01, QED 0.48
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2cccc(C(=O)N(c3ccccc3)c3ccccc3)c2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LPEIMGJKTRWYBQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 701.83, ALogP 8.63, HBA 8, HBD 1, PSA 118.89, QED 0.12
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: UZDORQWMYRRLQV-JHOUSYSJSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 573.69, ALogP 5.95, HBA 3, HBD 3, PSA 102.5, QED 0.19
Compound (SMILES): Brc1ccc(CC2=NCCN2)cc1
InChIKey: OVVBCXBJCFCPLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 239.12, ALogP 1.99, HBA 2, HBD 1, PSA 24.39, QED 0.84
Compound (SMILES): CCCCc1ccc(CC2=NCCN2)cc1
InChIKey: JNODHUSWOAICHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 216.33, ALogP 2.57, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): CCCCCCCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: ULWNKRZBEQGCRF-XPDTZVJUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 384.65, ALogP 7.89, HBA 1, HBD 0, PSA 17.07, QED 0.32
Compound (SMILES): CCCCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: XMTVISLAECGBLA-ABKQQUAMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 342.57, ALogP 6.71, HBA 1, HBD 0, PSA 17.07, QED 0.41
Compound (SMILES): Nc1ccc(Cn2c3c(c4ccccc42)CCN(C(=O)c2ccc(O)cc2)C3)cc1
InChIKey: LRPNXHZUZLOHJT-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Escherichia coli FabI
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 397.48, ALogP 4.18, HBA 4, HBD 2, PSA 71.49, QED 0.51
Compound (SMILES): CC(=O)NC1N=C(c2ccccc2F)c2ccccc2NC1=O
InChIKey: FODYDAHPOMAFJC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 311.32, ALogP 2.08, HBA 3, HBD 2, PSA 70.56, QED 0.89
Compound (SMILES): O=C(c1ccccc1O)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIKey: AKSNDKQKLRYZHT-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Escherichia coli FabI
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 398.46, ALogP 4.3, HBA 4, HBD 2, PSA 65.7, QED 0.54
Compound (SMILES): CNc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1
InChIKey: QRVFCDZIXUSSOW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Escherichia coli FabI
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 411.51, ALogP 4.64, HBA 4, HBD 2, PSA 57.5, QED 0.51
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)N(C)C)c2)c1F
InChIKey: WBQTWIMCPJDTPA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibitory activity against human Coagulation factor X
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 426.42, ALogP 4.24, HBA 5, HBD 2, PSA 101.53, QED 0.45
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccc(C(=O)c3ccccc3)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: USLVIACTTHBFSC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 610.72, ALogP 6.88, HBA 8, HBD 1, PSA 115.65, QED 0.12
Compound (SMILES): COc1ccc(S(C)(=O)=O)c(NCC2=NCCN2)c1
InChIKey: WURKOHONKFWQNR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 283.35, ALogP 0.51, HBA 6, HBD 2, PSA 79.79, QED 0.82
Compound (SMILES): COc1ccc(SC)c(NCC2=NCCN2)c1
InChIKey: NMTCRDZBJDXVCH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 251.35, ALogP 1.83, HBA 5, HBD 2, PSA 45.65, QED 0.78
Compound (SMILES): CSc1c(F)cccc1NCC1=NCCN1
InChIKey: QJUBRJKAGWBYDR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 239.32, ALogP 1.96, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCc2ccccc2)cc1
InChIKey: ZKRRGXRLWZULSD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 769.92, ALogP 8.36, HBA 9, HBD 1, PSA 133.66, QED 0.08
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC)cc1
InChIKey: QNRHKXJSLWIGRL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 679.8, ALogP 6.75, HBA 9, HBD 1, PSA 133.66, QED 0.11
Compound (SMILES): CCCc1nc(CC)c(C(=O)NCc2ccccc2[S+]([O-])c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: WKLNGIAELVFRKF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 772.97, ALogP 7.81, HBA 8, HBD 2, PSA 142.45, QED 0.1
Compound (SMILES): CCCc1nc(CC)c(C(=O)NCc2ccccc2Sc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: XIENNQKFBNHYTB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 756.97, ALogP 8.79, HBA 8, HBD 2, PSA 119.39, QED 0.1
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(N(C)CC(=O)O)c2F)c1
InChIKey: SJXRMUMLUCMWJJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibitory activity against human thrombin
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 515.47, ALogP 3.16, HBA 8, HBD 4, PSA 162.3, QED 0.25
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)nc3c2NC(=O)CN3)c1
InChIKey: PILHGSGBSPLDRI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibitory activity against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 463.45, ALogP 2.12, HBA 9, HBD 5, PSA 175.78, QED 0.27
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(C(F)(F)F)cc1
InChIKey: HMFUVLYLTGOWME-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 423.39, ALogP 4.25, HBA 3, HBD 2, PSA 70.56, QED 0.66
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(SC(F)(F)F)cc1
InChIKey: VMSJPXJCUPASLN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.46, ALogP 4.84, HBA 4, HBD 2, PSA 70.56, QED 0.55
Compound (SMILES): CCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: FACSJNDEAKXXDF-CSUYMXGQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) against Cytochrome P450 19A1
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 314.51, ALogP 5.93, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): Oc1cccc(C2=CSC3=Nc4ccccc4CN23)c1
InChIKey: FMVGAMNBEWTNFD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 280.35, ALogP 3.94, HBA 4, HBD 1, PSA 35.83, QED 0.86
Compound (SMILES): CCCc1nc(CN2CCN(c3ccccn3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1F
InChIKey: YXTFWWJTCDDZKP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 581.66, ALogP 4.29, HBA 9, HBD 2, PSA 128.95, QED 0.25
Compound (SMILES): CCc1nc(CN2CCN(c3ccccn3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RVXJRHYYTDDLLK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 549.64, ALogP 3.76, HBA 9, HBD 2, PSA 128.95, QED 0.28
Compound (SMILES): CCCCN(CCCC)C(=O)CCCOC(=O)c1c(CC)nc(CCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UIDVMENBFYCELV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 613.81, ALogP 6.66, HBA 8, HBD 1, PSA 118.89, QED 0.1
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2cccc(C(=O)c3ccccc3)c2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: TUQUNPUEMOPNAX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 753.89, ALogP 8.3, HBA 9, HBD 1, PSA 133.66, QED 0.08
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2C(=O)c2ccccc2)c(F)c1
InChIKey: QLMPKYMPDFHNLL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 739.87, ALogP 8.06, HBA 9, HBD 1, PSA 133.66, QED 0.06
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: RHPYOBNZBPQRBD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 753.89, ALogP 8.3, HBA 9, HBD 1, PSA 133.66, QED 0.08
Compound (SMILES): COc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1
InChIKey: WMIKQXUOHFPGBF-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Escherichia coli FabI
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.49, ALogP 4.6, HBA 4, HBD 1, PSA 54.7, QED 0.53
Compound (SMILES): O=C(c1ccc(O)cc1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIKey: ADXYEWMDAGIULV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Escherichia coli FabI
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 398.46, ALogP 4.3, HBA 4, HBD 2, PSA 65.7, QED 0.54
Compound (SMILES): O=C(c1cccc(O)c1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIKey: LWHRMBIWUGECPV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Escherichia coli FabI
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.46, ALogP 4.3, HBA 4, HBD 2, PSA 65.7, QED 0.54
Compound (SMILES): CC1(C(=O)NC2N=C(c3ccccc3F)c3ccccc3NC2=O)C=Cc2ccccc21
InChIKey: BTVYHNUNRZRDGJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.46, ALogP 4.04, HBA 3, HBD 2, PSA 70.56, QED 0.66
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccsc1
InChIKey: VJBLWEIZGABGLL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 3.43, HBA 4, HBD 2, PSA 70.56, QED 0.73
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccsc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: GVMDQRHNMCFHAX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 393.44, ALogP 3.46, HBA 4, HBD 1, PSA 61.77, QED 0.74
Compound (SMILES): Cc1cccc(C)c1CC1=NCCN1
InChIKey: GPUVYOKQAJEFBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 188.27, ALogP 1.85, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2N(C(=O)c2ccc(Cl)cc2)C1=O)c1ccc(Cl)cc1
InChIKey: FMPRFCINNRGLNV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 546.39, ALogP 5.91, HBA 4, HBD 1, PSA 78.84, QED 0.32
Compound (SMILES): O=C(Cc1nc(-c2ccccn2)cc2ccccc12)c1ccccc1
InChIKey: AHTFEEDQBLMEDO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 324.38, ALogP 4.72, HBA 3, HBD 0, PSA 42.85, QED 0.51
Compound (SMILES): Nc1nc2ccc(Cl)cc2n2c(-c3ccccc3)nnc12
InChIKey: PBENJWAFQLORQL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat cortical membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 295.73, ALogP 3.18, HBA 5, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): Cc1nnc2c(NC(C)C)nc3ccccc3n12
InChIKey: ZJNUTAGVLKRYRI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.3, ALogP 2.41, HBA 5, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1cccc2ccccc12
InChIKey: BKVDDRUPSUWQNR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 405.46, ALogP 4.39, HBA 3, HBD 2, PSA 70.56, QED 0.53
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(F)cc1
InChIKey: VBUOLEIWYQSODK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 373.39, ALogP 3.37, HBA 3, HBD 2, PSA 70.56, QED 0.74
Compound (SMILES): CSc1ccc(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)cc1
InChIKey: XIUXUGXORCTZSE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.49, ALogP 3.95, HBA 4, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1
InChIKey: HYBCPKCAHCAFSQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 437.53, ALogP 2.37, HBA 8, HBD 2, PSA 104.52, QED 0.44
Compound (SMILES): CCCCc1nc(CN2CCN(c3ccccn3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XMENXPSJCPMABE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 577.69, ALogP 4.54, HBA 9, HBD 2, PSA 128.95, QED 0.23
Compound (SMILES): CCCc1nc(CN2CCN(c3ccccn3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OVKNBWCRGBBTHM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 563.67, ALogP 4.15, HBA 9, HBD 2, PSA 128.95, QED 0.26
Compound (SMILES): N=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1ccccc1
InChIKey: KGSHAJBYUHHTJW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 740000 nM (pChEMBL 3.13100004196167)
Descriptors: MW 324.39, ALogP 4.73, HBA 3, HBD 2, PSA 61.66, QED 0.42
Compound (SMILES): O=C(O)c1cccc(-n2nc(C(=O)O)cc2-c2ccc(-c3ccc(Cl)cc3Cl)cc2)c1
InChIKey: GWPFSCZOMVLNRB-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 453.28, ALogP 5.91, HBA 4, HBD 2, PSA 92.42, QED 0.39
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CN3CCN(c4ccccn4)CC3)c2C(=O)O)cc1
InChIKey: PSGPBOMLKUNVCB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 674.82, ALogP 5.18, HBA 10, HBD 2, PSA 146.96, QED 0.17
Compound (SMILES): CCCc1nc(CN2CCN(c3ccccn3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: HNBIZXAJAFZXPU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 678.82, ALogP 5.09, HBA 9, HBD 2, PSA 137.73, QED 0.19
Compound (SMILES): CCCc1nc(CN2CCN(c3ccccn3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: PVJDSGQIYOBYJP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 642.78, ALogP 4.18, HBA 9, HBD 2, PSA 137.73, QED 0.23
Compound (SMILES): COc1ccc(C(=O)NC2N=C(c3ccccc3F)c3ccccc3NC2=O)cc1OC
InChIKey: RVWRHQOISOPOAU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 433.44, ALogP 3.39, HBA 5, HBD 2, PSA 89.02, QED 0.65
Compound (SMILES): CCOc1ccccc1OCC1CNCCO1
InChIKey: YWPHCCPCQOJSGZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 1.45, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC(=N)N
InChIKey: ZKSKJIUTPTZSEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 218.34, ALogP 3.08, HBA 1, HBD 2, PSA 49.87, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(CC2=NCCN2)cc1
InChIKey: MKJFTLHXEJLBOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 216.33, ALogP 2.53, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-HJOGWXRNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Functional activity at the mouse melanocortin 1 receptor
Measurement: EC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: ILAYIAGXTHKHNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 subtype B reverse transcriptase G190A mutant by filter-based filtration assay
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 329.41, ALogP 4.76, HBA 5, HBD 2, PSA 73.63, QED 0.72
Compound (SMILES): N#Cc1ccc(Nc2cc(Cc3c(Cl)cccc3Cl)nc(N)n2)cc1
InChIKey: MNRCVDCRFODXQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 370.24, ALogP 4.57, HBA 5, HBD 2, PSA 87.62, QED 0.7
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: BELUHHKXAXFLAR-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.27, ALogP 7.11, HBA 4, HBD 1, PSA 64.35, QED 0.32
Compound (SMILES): CCCCN(Cc1nc(CCC)n(Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)CCC)cc2)c1C(=O)O)C(=O)CCC
InChIKey: FURKQPPGTMILKC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 624.8, ALogP 5.78, HBA 7, HBD 2, PSA 138.67, QED 0.19
Compound (SMILES): CCCc1nc(CN2CCC(c3ccccc3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QCRFNJRSBJCWOV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 561.69, ALogP 5.81, HBA 7, HBD 2, PSA 112.82, QED 0.22
Compound (SMILES): CCCc1nc(CN2CCN(c3ccccc3Cl)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LAUYLCNTECMFDS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 597.12, ALogP 5.4, HBA 8, HBD 2, PSA 116.06, QED 0.22
Compound (SMILES): CCCc1nc(CN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KZFCMBIWPRAQDF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 680.81, ALogP 5.91, HBA 8, HBD 2, PSA 133.13, QED 0.16
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(Cc2cccnc2)n1
InChIKey: DJIZQXACFIGGIL-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.29, ALogP 5.67, HBA 4, HBD 1, PSA 68.01, QED 0.45
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(Cc2ccccn2)n1
InChIKey: BYEYRIKXEYOFAF-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 424.29, ALogP 5.67, HBA 4, HBD 1, PSA 68.01, QED 0.45
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: FJRAPOZDHJLSPN-KVMFXWMESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1501.8
Compound (SMILES): N#CN/C(=N\CCNC(=O)c1cc(I)c(N)c(I)c1)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: FHQIGMPUFCCKMC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1 receptor antagonistic activity on the isolated guinea pig ileum determined by Schild plot.
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 729.4, ALogP 3.68, HBA 6, HBD 4, PSA 127.8, QED 0.05
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2NC(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: KBOMALZRTSYMGE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 768.91, ALogP 8.32, HBA 9, HBD 2, PSA 145.69, QED 0.1
Compound (SMILES): CCCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCCC(=O)Nc2ccccc2)c(F)c1
InChIKey: ODRDBMOWIAECPK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 706.84, ALogP 7.04, HBA 9, HBD 2, PSA 145.69, QED 0.09
Compound (SMILES): CCCc1nc(CN2CCN(c3ccccc3OC)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QQRSVXQWBZISDH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 592.7, ALogP 4.76, HBA 9, HBD 2, PSA 125.29, QED 0.22
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2S(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: GYKVTFQQIXNTGJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 789.95, ALogP 7.9, HBA 10, HBD 1, PSA 150.73, QED 0.1
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
InChIKey: JAPHQRWPEGVNBT-UTUOFQBUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.77, ALogP 0.71, HBA 4, HBD 3, PSA 112.73, QED 0.69
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)nn1Cc1ccncc1
InChIKey: GPVVPUOBZYOOQV-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 424.29, ALogP 5.67, HBA 4, HBD 1, PSA 68.01, QED 0.45
Compound (SMILES): CCCc1nc(CN2CCN(C(=O)C3CC3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UADQBWZVELTJTR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 554.66, ALogP 3.48, HBA 8, HBD 2, PSA 133.13, QED 0.3
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: JFNANCYIHVAEQV-RRPNLBNLSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 497.6, ALogP 4.28, HBA 3, HBD 3, PSA 102.5, QED 0.32
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccc([N+](=O)[O-])cc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: FUOUCIQUILKEFM-VYMISZHVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1541.82
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: RIZGPPUETXBJKW-KVMFXWMESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1501.8
Compound (SMILES): C=CCS(=O)(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIKey: VLHPYESMRDUJNS-AJQTZOPKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to Endothelin B receptor
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 667.79, ALogP 4.48, HBA 7, HBD 3, PSA 154.47, QED 0.16