lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1csc([C@H](CC(C)C)NC(=O)OCc2ccccc2)n1
InChIKey: FNMSKYFYFLZDOO-DQEYMECFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: The apparent binding affinity against cathepsin L.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 609.75, ALogP 5.26, HBA 8, HBD 4, PSA 147.75, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)c1nc(C(=O)NN2CC[C@@](CC(C)C)(NC(=O)OCc3ccccc3)C2=O)cs1
InChIKey: DLOSFXHCULMBNW-UBOZLPQGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Compound was tested for its inhibitory activity against human osteoclast cathepsin K
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 635.79, ALogP 5.75, HBA 8, HBD 3, PSA 138.96, QED 0.22
Compound (SMILES): CN(Cc1ccnnc1)c1ccc2c3c(cccc13)C(N)=N2
InChIKey: NGCQLWAZSZHGJQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory effect against Escherichia coli thymidylate synthase
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 289.34, ALogP 2.62, HBA 5, HBD 1, PSA 67.4, QED 0.8
Compound (SMILES): CN(Cc1ccnc(C(F)(F)F)c1)c1ccc2c3c(cccc13)C(N)=N2
InChIKey: JUPIKZCYHKMLSJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect against recombinant human thymidylate synthase
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 356.35, ALogP 4.24, HBA 4, HBD 1, PSA 54.51, QED 0.76
Compound (SMILES): CN(Cc1ccnc(Sc2ccccc2)c1)c1ccc2c3c(cccc13)C(N)=N2
InChIKey: GORZOWYEDIMCFN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect against recombinant human thymidylate synthase
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 396.52, ALogP 5.37, HBA 5, HBD 1, PSA 54.51, QED 0.49
Compound (SMILES): CN1C(=S)CC[C@]2(C)c3ccc(Cl)cc3CC[C@@H]12
InChIKey: PCNOCALHURKLMM-UKRRQHHQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against Steroid 5-alpha-reductase type I
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 279.84, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CN1CCN(c2nc(-c3cc4ccccc4o3)cc(-c3cccn3C)n2)CC1
InChIKey: FQSQWQZKINICEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity for 5-hydroxytryptamine 2A receptor in rat brain cortex by ability to displace [3H]ketanserin
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 373.46, ALogP 3.65, HBA 6, HBD 0, PSA 50.33, QED 0.55
Compound (SMILES): CN1CCN(c2nc(-c3ccco3)cc(-c3cc4ccccc4o3)n2)CC1
InChIKey: PJVFRIPYIBKTRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity for 5-hydroxytryptamine 2A receptor in rat brain cortex by ability to displace [3H]ketanserin
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 360.42, ALogP 3.9, HBA 6, HBD 0, PSA 58.54, QED 0.55
Compound (SMILES): CN1CCN(c2nc(-c3ccoc3)cc(-c3cc4ccccc4s3)n2)CC1
InChIKey: CHGZDTCQAUJRRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity for 5-hydroxytryptamine 2A receptor in rat brain cortex by ability to displace [3H]ketanserin
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 376.49, ALogP 4.37, HBA 6, HBD 0, PSA 45.4, QED 0.53
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: KGSXMPPBFPAXLY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125 I]-AII (0.2 nM) from bovine adrenal cortical membrane angiotensin II (AII) receptor at 10e-7 M
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 456.46, ALogP 4.19, HBA 7, HBD 2, PSA 123.24, QED 0.38
Compound (SMILES): CC(C)=CC(=O)OC[C@H](CO)OC(=O)C=C(C)C
InChIKey: FIOTYQUFAPIFIV-NSHDSACASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Ability to displace bound [20-3H]-PDBU from a recombinant single isozyme (PKCalpha) in the presence of phosphatidylserine
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 256.3, ALogP 1.37, HBA 5, HBD 1, PSA 72.83, QED 0.57
Compound (SMILES): CN1CC(c2ccc(Cl)cc2)CCC1=O
InChIKey: QCCANQQHOCXGTL-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against Steroid 5-alpha-reductase type I
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 223.7, ALogP 2.68, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1
InChIKey: NTVMHTFWSNGDLC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 306.37, ALogP 2.81, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3[C@@H](C#C[C@H]3CCC[C@H](C)N3C)[C@H]12
InChIKey: RQPHVQRRFIQPNU-PBEPXJRFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human muscarine receptor (hM1) cloned in CHO cells
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 343.51, ALogP 3.87, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): Cc1ccc2c3c(ccc(N(C)Cc4ccnnc4)c13)N=C2N
InChIKey: HTFYATMTEQCAPK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect against recombinant human thymidylate synthase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 303.37, ALogP 2.93, HBA 5, HBD 1, PSA 67.4, QED 0.81
Compound (SMILES): Cc1cc(CN(C)c2ccc3c4c(ccc(C)c24)C(N)=N3)ccn1
InChIKey: CQYKHBZGISRXRV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect against recombinant human thymidylate synthase
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 316.41, ALogP 3.84, HBA 4, HBD 1, PSA 54.51, QED 0.8
Compound (SMILES): CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC
InChIKey: ZQBULZYTDGUSSK-KRWDZBQOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12,13-dibutyrate from protein kinase C alpha
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 344.49, ALogP 4.15, HBA 5, HBD 1, PSA 72.83, QED 0.34
Compound (SMILES): CCCSc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1
InChIKey: ZUEGKGVBQLGFDQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125 I]-AII (0.2 nM) from bovine adrenal cortical membrane angiotensin II (AII) receptor at 10e-7 M
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 486.55, ALogP 5.71, HBA 8, HBD 2, PSA 114.27, QED 0.27
Compound (SMILES): CSc1ccc(NC(=O)Nc2ccnc3ccccc23)cc1
InChIKey: PTLRSCIOGAMWSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity against 5-hydroxytryptamine 2B receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 309.39, ALogP 4.6, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): CS(=O)(=O)Oc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: LMWNROFCHOPQFZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 294.34, ALogP 0.57, HBA 7, HBD 2, PSA 121.19, QED 0.79
Compound (SMILES): CN1C(=S)CC[C@@H]2c3ccccc3CC[C@H]21
InChIKey: QZQJSJIGLVVTKN-CHWSQXEVSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against Steroid 5-alpha-reductase type I
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 231.36, ALogP 3.14, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN1CC(c2ccccc2)CCC1=O
InChIKey: ASTTXNJRFSDNDJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against Steroid 5-alpha-reductase type I
Measurement: IC50 = 2477 nM (pChEMBL 5.610000133514404)
Descriptors: MW 189.26, ALogP 2.02, HBA 1, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): CC(=O)N[C@@H]1[C@@H]([C@@H](O)[C@@H](O)CO)OC(C(=O)O)=C[C@H]1N=C(N)N
InChIKey: ARAIBEBZBOPLMB-JDHIKQJOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory effect on Influenza B neuraminidase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 332.31, ALogP -3.79, HBA 7, HBD 7, PSA 200.72, QED 0.19
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CO)c1CO
InChIKey: AQPUXQDHDFBYAE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 288.35, ALogP 0.78, HBA 6, HBD 4, PSA 118.28, QED 0.65
Compound (SMILES): Nc1ncc(Cc2ccc(-c3ccccc3)cc2)c(N)n1
InChIKey: UVFCOEHLSTZCHI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 276.34, ALogP 2.9, HBA 4, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): CCCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1
InChIKey: JRABLLLJRFEPSX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125 I]-AII (0.2 nM) from bovine adrenal cortical membrane angiotensin II (AII) receptor at 10e-7 M
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 468.51, ALogP 5.55, HBA 7, HBD 2, PSA 114.27, QED 0.31
Compound (SMILES): CN1CCN(c2nc(Cl)cc(-c3ccoc3)n2)CC1
InChIKey: ORJQSPXPOZMZHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity for 5-hydroxytryptamine 2A receptor in rat brain cortex by ability to displace [3H]ketanserin
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 278.74, ALogP 2.14, HBA 5, HBD 0, PSA 45.4, QED 0.79
Compound (SMILES): N#CC(C#N)=C1C(=O)Nc2ccc(O)cc21
InChIKey: DVGOOYYUJBNLCS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 211.18, ALogP 1.15, HBA 4, HBD 2, PSA 96.91, QED 0.38
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: FMPNFDSPHNUFOS-IKYUPOPPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human muscarine receptor (hM1) cloned in CHO cells
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC(CN)CC3)[nH]c2n(CCC)c1=O
InChIKey: GHPLWQRIVGHSEY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 347.46, ALogP 1.94, HBA 6, HBD 2, PSA 98.7, QED 0.83
Compound (SMILES): Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1
InChIKey: AKMNUCBQGHFICM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity against 5-hydroxytryptamine 2B receptor
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.32, ALogP 3.72, HBA 5, HBD 2, PSA 92.94, QED 0.59
Compound (SMILES): CCC/C(=C1/N=C(c2ccc(Cl)cc2Cl)OC1=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YRTIMVMQGFBGMB-WMKNKADMSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 559.45, ALogP 3.69, HBA 7, HBD 3, PSA 134.32, QED 0.32
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CSS[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CSS2)N(C(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C1
InChIKey: YSQUCPJCHTUFDW-MJZUAXFLSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at angiotensin II (type 2) receptor in rabbit uterus.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 2040.42
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CSS2
InChIKey: REABXZNZWCYJOF-MDKUUQCZSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at angiotensin II (type 2) receptor in rabbit uterus.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1020.21
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSS[C@H]2C[C@@H](C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N(C2)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: OHMRJIJMZCSTGU-MDKUUQCZSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at angiotensin II (type 2) receptor in rabbit uterus.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1020.21
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSS[C@@H]2C[C@@H](C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N(C2)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: OHMRJIJMZCSTGU-PKVJMXJZSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at angiotensin II (type 2) receptor in rabbit uterus.
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 1020.21
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@H]3[C@H](C#C[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: RQPHVQRRFIQPNU-VOVZHTNUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human muscarine receptor (hM1) cloned in CHO cells
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 343.51, ALogP 3.87, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCSc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1
InChIKey: NNELFMUHCMNKJU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125 I]-AII (0.2 nM) from bovine adrenal cortical membrane angiotensin II (AII) receptor at 10e-7 M
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 472.53, ALogP 5.32, HBA 8, HBD 2, PSA 114.27, QED 0.31
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OS(C)(=O)=O
InChIKey: AAMMQVFLCXMBIO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 324.36, ALogP 0.58, HBA 8, HBD 2, PSA 130.42, QED 0.76
Compound (SMILES): CCC1(CC)CCNC1=O
InChIKey: WYPUMACPRYGQOM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 141.21, ALogP 1.31, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): N#CC(C#N)=C1CCc2c1ccc(O)c2O
InChIKey: QNMCUDUCYPYEQM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 212.21, ALogP 1.84, HBA 4, HBD 2, PSA 88.04, QED 0.51
Compound (SMILES): N#CC(C#N)=C1C(=O)Nc2cc(O)c(O)cc21
InChIKey: VDKNKEFDJLIAPS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 227.18, ALogP 0.85, HBA 5, HBD 3, PSA 117.14, QED 0.26
Compound (SMILES): CC(C)CC(=O)O[C@@H](CO)COC(=O)CC(C(C)C)C(C)C
InChIKey: LMAYTMPFAZWHPU-AWEZNQCLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Ability to displace bound [20-3H]-PDBU from a recombinant single isozyme (PKCalpha) in the presence of phosphatidylserine
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 316.44, ALogP 2.8, HBA 5, HBD 1, PSA 72.83, QED 0.63
Compound (SMILES): CC(C)Oc1cccc2sc(C3CCN(C[C@H](O)COc4cccc5[nH]ccc45)CC3)cc12
InChIKey: PTGHMEHPYBQBFD-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-HT1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 7.45 nM (pChEMBL 8.130000114440918)
Descriptors: MW 464.63, ALogP 5.79, HBA 5, HBD 2, PSA 57.72, QED 0.35
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1C[C@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CSS2
InChIKey: REABXZNZWCYJOF-PKVJMXJZSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at angiotensin II (type 2) receptor in rabbit uterus.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1020.21
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CCSS2
InChIKey: HTVRDIRGEIESHE-QSVFAHTRSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at angiotensin II (type 2) receptor in rabbit uterus.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1034.24
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CSSC[C@H](C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]1C[C@H](CN1C(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC)SS2
InChIKey: RXZRMCHVLMBVDX-NFJOERSASA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at angiotensin II (type 2) receptor in rabbit uterus.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 2040.42
Compound (SMILES): CNC1=Nc2ccc(N(C)Cc3ccnnc3)c3c(C)ccc1c23
InChIKey: CPWZSKZUQLEOBO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect against recombinant human thymidylate synthase
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 317.4, ALogP 3.19, HBA 5, HBD 1, PSA 53.41, QED 0.81
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC(C(=O)O)CC3)[nH]c2n(CCC)c1=O
InChIKey: ZVVKJJVTWDPGLA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 362.43, ALogP 2.06, HBA 6, HBD 2, PSA 109.98, QED 0.82
Compound (SMILES): CC(C)=CC(=O)O[C@@H](CO)COC(=O)CC(C)C
InChIKey: JIKAFQUATUKEPW-NSHDSACASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Ability to displace bound [20-3H]-PDBU from a recombinant single isozyme (PKCalpha) in the presence of phosphatidylserine
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 258.31, ALogP 1.45, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): CC(C)CC(=O)OC[C@H](CO)OC(=O)CC(C(C)C)C(C)C
InChIKey: YRFNOFBLHMHVTM-AWEZNQCLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Ability to displace bound [20-3H]-PDBU from a recombinant single isozyme (PKCalpha) in the presence of phosphatidylserine
Measurement: Ki = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 316.44, ALogP 2.8, HBA 5, HBD 1, PSA 72.83, QED 0.63
Compound (SMILES): CN1C(=O)CC[C@@H]2c3ccccc3CC[C@H]21
InChIKey: GREXNIICGIQJBG-CHWSQXEVSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 215.3, ALogP 2.34, HBA 1, HBD 0, PSA 20.31, QED 0.65
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(/C=C/c4ccccc4)cc3CC[C@@H]12
InChIKey: YLMDSHIOZFJIOC-LZLPKMGPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory activity against Steroid 5-alpha-reductase type I enzyme based on the conversion of [3H]-T to [3H]DHT in nuclear membrane preparations from human scalp
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 331.46, ALogP 4.68, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CS(=O)(=O)Oc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: FKTRXRCVRZPVFR-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 294.34, ALogP 0.57, HBA 7, HBD 2, PSA 121.19, QED 0.79
Compound (SMILES): CCCn1c(=O)c2nc(NC3CCCC3)[nH]c2n(CCC)c1=O
InChIKey: IPQNBNAKZYRBHN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 319.41, ALogP 2.06, HBA 6, HBD 2, PSA 84.71, QED 0.85
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1C[C@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CCSS2
InChIKey: HTVRDIRGEIESHE-LTGHFUFGSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at angiotensin II (type 2) receptor in rabbit uterus.
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 1034.24
Compound (SMILES): CCCn1c(=O)c2nc(N3CCCC3)[nH]c2n(CCC)c1=O
InChIKey: GNPJLZZDCJQSCM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 305.38, ALogP 1.31, HBA 6, HBD 1, PSA 75.92, QED 0.9
Compound (SMILES): Cc1cc(CN(C)c2ccc3c4c(cccc24)C(N)=N3)ccn1
InChIKey: COZFDBGZFLZZCI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory effect against Escherichia coli thymidylate synthase
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 302.38, ALogP 3.53, HBA 4, HBD 1, PSA 54.51, QED 0.8
Compound (SMILES): CNC1=Nc2ccc(N(C)Cc3ccncc3)c3cccc1c23
InChIKey: AXSDOWPMFRHNMG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect against recombinant human thymidylate synthase
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 302.38, ALogP 3.48, HBA 4, HBD 1, PSA 40.52, QED 0.8
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4c(OC)c(OC)c(OC)cc4c23)cc1O
InChIKey: WIDPXKJPGQIMKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against integrase as yield of terminal cleavage products
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 543.53, ALogP 5.47, HBA 10, HBD 2, PSA 121.23, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(C(=O)O)cc1NC(=N)N
InChIKey: UDQJOWCVSMIZJP-UHFFFAOYSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: In vitro inhibitory activity against H1N9 strain of Influenza Neuraminidase (membrane)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 236.23, ALogP 0.65, HBA 3, HBD 5, PSA 128.3, QED 0.39
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2ccnc3ccccc23)cc1
InChIKey: CRTXPQDZWFXRRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity against 5-hydroxytryptamine 2B receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 306.37, ALogP 3.94, HBA 3, HBD 2, PSA 57.26, QED 0.77
Compound (SMILES): O=C(O)c1ccc2c(c1)CCc1cc(/C=C/c3ccccc3)ccc1-2
InChIKey: PERKUVCVLQRWJD-VOTSOKGWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against Steroid 5-alpha-reductase type I
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 326.39, ALogP 5.32, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](C#C[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: RQPHVQRRFIQPNU-DEPSAMCGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human muscarine receptor (hM1) cloned in CHO cells
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 343.51, ALogP 3.87, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): COc1ccc2cc(C3CCN(C[C@H](O)COc4cccc5[nH]ccc45)CC3)sc2c1
InChIKey: DERHXBLKPZEOPV-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 436.58, ALogP 5.01, HBA 5, HBD 2, PSA 57.72, QED 0.43
Compound (SMILES): CCCNC(=O)C1CCC(c2nc3c(=O)n(CCC)c(=O)n(CCC)c3[nH]2)CC1
InChIKey: VFFCYYPBFNEVDH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 403.53, ALogP 2.51, HBA 6, HBD 2, PSA 101.78, QED 0.71
Compound (SMILES): Cc1c(-c2cccs2)nc(N2CCN(C)CC2)nc1-c1cccs1
InChIKey: URAWNKJEQXQYKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity for 5-hydroxytryptamine 2A receptor in rat brain cortex by ability to displace [3H]ketanserin
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 356.52, ALogP 3.99, HBA 6, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): CNCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC)CSSC[C@H](C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: TZYFBNWFUNVYPC-ARUNQHEISA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at angiotensin II (type 2) receptor in rabbit uterus.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1988.34
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCSS[C@H]2C[C@@H](C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N(C2)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: MZBJHWJCYUAEBH-QSVFAHTRSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at angiotensin II (type 2) receptor in rabbit uterus.
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1034.24
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC3C(=O)O)[nH]c2n(CCC)c1=O
InChIKey: HBYOUOWTIXMALV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 334.38, ALogP 1.28, HBA 6, HBD 2, PSA 109.98, QED 0.83
Compound (SMILES): COc1ccc2sc(C3CCN(C[C@H](O)COc4cccc5[nH]ccc45)CC3)cc2c1
InChIKey: YAZWLBWHFMOCPB-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-HT1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 436.58, ALogP 5.01, HBA 5, HBD 2, PSA 57.72, QED 0.43
Compound (SMILES): CCc1cc(CN(C)c2ccc3c4c(cccc24)C(N)=N3)ccn1
InChIKey: XVHWBCAOBMPKIN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect against recombinant human thymidylate synthase
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 316.41, ALogP 3.78, HBA 4, HBD 1, PSA 54.51, QED 0.8
Compound (SMILES): CCCn1c(=O)c2nc(NC3CCCCC3)[nH]c2n(CCC)c1=O
InChIKey: NYRQDQZPNUIGHI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 333.44, ALogP 2.45, HBA 6, HBD 2, PSA 84.71, QED 0.85
Compound (SMILES): CN1C(=O)C(=C(C#N)C#N)c2cc(O)ccc21
InChIKey: LTRIUTQNCXXORF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 225.21, ALogP 1.17, HBA 4, HBD 1, PSA 88.12, QED 0.53
Compound (SMILES): CN1CC(c2ccc(/C=C/c3ccccc3)cc2)CCC1=O
InChIKey: DZSINVCETJXSLF-BQYQJAHWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against Steroid 5-alpha-reductase type I
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 291.39, ALogP 4.19, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CN1CC(c2ccc(Cl)cc2)CCC1=S
InChIKey: FTCLELCCXKHRQL-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against Steroid 5-alpha-reductase type I
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 239.77, ALogP 3.48, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CN1CCN(c2nc(-c3ccco3)cc(-c3cc4ccccc4s3)n2)CC1
InChIKey: XBZDHWYSUZYKGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity for 5-hydroxytryptamine 2A receptor in rat brain cortex by ability to displace [3H]ketanserin
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 376.49, ALogP 4.37, HBA 6, HBD 0, PSA 45.4, QED 0.53
Compound (SMILES): Nc1ncc(Cc2ccc3c(c2)OCO3)c(N)n1
InChIKey: YBIRDHJXPIORJB-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 244.25, ALogP 0.96, HBA 6, HBD 2, PSA 96.28, QED 0.82
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3C(=O)O)[nH]c2n(CCC)c1=O
InChIKey: JFTHJBIEDWJANN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 348.4, ALogP 1.67, HBA 6, HBD 2, PSA 109.98, QED 0.83
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC(C(=O)N(C)CCN(C)C)CC3)[nH]c2n(CCC)c1=O
InChIKey: VADKLJKKGYYWKJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 446.6, ALogP 2, HBA 7, HBD 1, PSA 96.23, QED 0.64
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3C(=O)N(C)CCN(C)C)[nH]c2n(CCC)c1=O
InChIKey: AMDKNJXHYHSSLT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 432.57, ALogP 1.61, HBA 7, HBD 1, PSA 96.23, QED 0.65
Compound (SMILES): CN1CCN(c2nccc(-c3ccsc3)n2)CC1
InChIKey: URRJUWWWHDXVLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity for 5-hydroxytryptamine 2A receptor in rat brain cortex by ability to displace [3H]ketanserin
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 260.37, ALogP 1.96, HBA 5, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): COc1cccc2cc(C3CCN(C[C@H](O)COc4cccc5[nH]ccc45)CC3)sc12
InChIKey: PADYMYCKDVBYAD-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 6.13 nM (pChEMBL 8.210000038146973)
Descriptors: MW 436.58, ALogP 5.01, HBA 5, HBD 2, PSA 57.72, QED 0.43
Compound (SMILES): CC(C)Oc1ccc2cc(C3CCN(C[C@H](O)COc4cccc5[nH]ccc45)CC3)sc2c1
InChIKey: XRZXDKTYUFAGLZ-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 19.85 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.63, ALogP 5.79, HBA 5, HBD 2, PSA 57.72, QED 0.35
Compound (SMILES): CNC1=Nc2ccc(N(C)Cc3ccncc3)c3c(C)ccc1c23
InChIKey: GLKHEAPJLCDMTK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect against recombinant human thymidylate synthase
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 316.41, ALogP 3.79, HBA 4, HBD 1, PSA 40.52, QED 0.8
Compound (SMILES): CCCn1c(=O)c2nc(NC3CCC3)[nH]c2n(CCC)c1=O
InChIKey: VAAUTQVZNSJYAO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 305.38, ALogP 1.67, HBA 6, HBD 2, PSA 84.71, QED 0.85
Compound (SMILES): Cc1ccc(-c2cc(N3CCN(C)CC3)nc(Cl)n2)cc1
InChIKey: LZMPEPYRADLQPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity at 5-hydroxytryptamine 2A receptor of the rat brain cortex was assessed on the basis of their ability to displace [3H]ketanserin
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 302.81, ALogP 2.86, HBA 4, HBD 0, PSA 32.26, QED 0.8
Compound (SMILES): CN1CCN(c2cc(-c3ccco3)nc(Cl)n2)CC1
InChIKey: XKNBBSVMSATHSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity at 5-hydroxytryptamine 2A receptor of the rat brain cortex was assessed on the basis of their ability to displace [3H]ketanserin
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 278.74, ALogP 2.14, HBA 5, HBD 0, PSA 45.4, QED 0.79
Compound (SMILES): CN1CCN(c2cc(-c3cccs3)nc(Cl)n2)CC1
InChIKey: HSGICEXNSRFMPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity at 5-hydroxytryptamine 2A receptor of the rat brain cortex was assessed on the basis of their ability to displace [3H]ketanserin
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 294.81, ALogP 2.61, HBA 5, HBD 0, PSA 32.26, QED 0.8
Compound (SMILES): COc1ccc(-c2c3n(c4c(=O)oc5cc(OS(=O)(=O)[O-])c(OC)cc5c24)CCc2cc(OC)c(OC)cc2-3)cc1O.[Na+]
InChIKey: RTTUGKXUMRZYFZ-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against integrase as yield of terminal cleavage products
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 595.58, ALogP 4.56, HBA 11, HBD 2, PSA 155.89, QED 0.2
Compound (SMILES): COc1ccc(-c2c3n(c4c(=O)oc5cc(OS(=O)(=O)[O-])c(OC)cc5c24)C(O)Cc2c-3cc(OC)c(OC)c2OC)cc1O.[Na+]
InChIKey: VRNXXVRIQOAXDI-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against integrase as yield of terminal cleavage products
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 641.61, ALogP 4.06, HBA 13, HBD 3, PSA 185.35, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)c1nc(C(=O)NN2CC[C@@H](NC(=O)OCc3ccccc3)C2=O)cs1
InChIKey: XDBSXQQREUKNAC-PKTZIBPZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Compound was tested for its inhibitory activity against human osteoclast cathepsin K
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 579.68, ALogP 4.33, HBA 8, HBD 3, PSA 138.96, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RLSFLIFVTAGUGJ-RYUDHWBXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.39, ALogP -0.37, HBA 4, HBD 4, PSA 101.29, QED 0.52
Compound (SMILES): Cc1ccc2c3c(ccc(N(C)Cc4ccncc4)c13)N=C2N
InChIKey: GLAAJJXPUUQAKL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory effect against Escherichia coli thymidylate synthase
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 302.38, ALogP 3.53, HBA 4, HBD 1, PSA 54.51, QED 0.8
Compound (SMILES): CCCn1c(=O)c2nc(C3=C(C(=O)O)CCC3)[nH]c2n(CCC)c1=O
InChIKey: NCXBTLIXNVJPLZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 1.73, HBA 6, HBD 2, PSA 109.98, QED 0.83
Compound (SMILES): N#CC(C#N)=C(N)/C(C#N)=C/c1ccc2[nH]ccc2c1
InChIKey: CMMDWEJTQUTCKG-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER14 (human EGFR overexpressing) cell proliferation.
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 259.27, ALogP 2.33, HBA 4, HBD 2, PSA 113.18, QED 0.64
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChIKey: AFSHUZFNMVJNKX-BIJVAZSDSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12,13-dibutyrate from protein kinase C alpha
Measurement: Ki = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 621, ALogP 11.51, HBA 5, HBD 1, PSA 72.83, QED 0.04
Compound (SMILES): N#CC(C#N)=Cc1cccnc1
InChIKey: JMPHHFYSCUHMAL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 155.16, ALogP 1.51, HBA 3, HBD 0, PSA 60.47, QED 0.58
Compound (SMILES): CC(C)=CC(=O)OC[C@H](CO)OC(=O)CC(C(C)C)C(C)C
InChIKey: NSMIQJLUXOZAMR-AWEZNQCLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Ability to displace bound [20-3H]-PDBU from a recombinant single isozyme (PKCalpha) in the presence of phosphatidylserine
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 314.42, ALogP 2.72, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Nc2ccnc3ccccc23)cc1
InChIKey: HVNBQPSCSHFXFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity against 5-hydroxytryptamine 2B receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 334.42, ALogP 4.73, HBA 3, HBD 2, PSA 57.26, QED 0.71
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1OS(C)(=O)=O
InChIKey: WKFJKDHKBGEBJS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 324.36, ALogP 0.58, HBA 8, HBD 2, PSA 130.42, QED 0.76
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCN1/C=C1\N=C(c2ccc(Cl)cc2Cl)OC1=O
InChIKey: DEGVHTQFXXXPCN-NLLZAZKPSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 503.34, ALogP 2.13, HBA 7, HBD 3, PSA 134.32, QED 0.39
Compound (SMILES): CCCCCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIKey: BCTIZROECMPNBY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 358.49, ALogP 3.98, HBA 6, HBD 2, PSA 96.28, QED 0.59
Compound (SMILES): Oc1cccc2cc(C3CCN(C[C@H](O)COc4cccc5[nH]ccc45)CC3)sc12
InChIKey: LKRVLHRSQXBLNK-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 7.12 nM (pChEMBL 8.149999618530273)
Descriptors: MW 422.55, ALogP 4.71, HBA 5, HBD 3, PSA 68.72, QED 0.42
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1cn[nH]c1
InChIKey: NFKWBXMFQBYEHG-STQMWFEESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 361.43, ALogP -0.35, HBA 5, HBD 5, PSA 129.97, QED 0.41
Compound (SMILES): Oc1cccc2c1CC[C@@H]1NCCC[C@@H]21
InChIKey: RWDHALOKAOEZPC-JQWIXIFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 203.28, ALogP 2.17, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): Oc1ccc2c(c1)C1CCCNC1CC2
InChIKey: IETCXPRUYLQUEH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 203.28, ALogP 2.17, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCN1/C=C1\N=C(c2ccc(Br)cc2)OC1=O
InChIKey: NIZUASDYXIRVRV-ZSCLYBAYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 513.35, ALogP 1.59, HBA 7, HBD 3, PSA 134.32, QED 0.38
Compound (SMILES): CN1CCN(c2cc(-n3ccnc3)ncn2)CC1
InChIKey: IYZHTMUYJMWCCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity at 5-hydroxytryptamine 2A receptor of the rat brain cortex was assessed on the basis of their ability to displace [3H]ketanserin
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 244.3, ALogP 0.41, HBA 6, HBD 0, PSA 50.08, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: BIDPSCJJIHHBPT-YUMQZZPRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 261.35, ALogP -0.95, HBA 4, HBD 4, PSA 101.29, QED 0.46
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1/C(=C1\N=C(c2ccc(Br)cc2)OC1=O)c1ccccc1
InChIKey: PDJUHGYUPWOLMA-AFRYVWSKSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 603.47, ALogP 3.5, HBA 7, HBD 3, PSA 134.32, QED 0.27
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1/C(=C1\N=C(c2ccc(Cl)cc2Cl)OC1=O)c1ccccc1
InChIKey: HKFTVJKPJYNBRB-AFRYVWSKSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 593.47, ALogP 4.05, HBA 7, HBD 3, PSA 134.32, QED 0.27
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1CCC(c2cc3ccccc3s2)CC1
InChIKey: YVOIIEQOIZEGMN-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 406.55, ALogP 5, HBA 4, HBD 2, PSA 48.49, QED 0.47
Compound (SMILES): CC(C)=CC(=O)OC[C@H](CO)OC(=O)CC(C)C
InChIKey: RCWWDGYRVMTSSO-NSHDSACASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Ability to displace bound [20-3H]-PDBU from a recombinant single isozyme (PKCalpha) in the presence of phosphatidylserine
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 258.31, ALogP 1.45, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): COc1cccc2sc(C3CCN(C[C@H](O)COc4cccc5[nH]ccc45)CC3)cc12
InChIKey: XTXWKNNMEGRBTM-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 436.58, ALogP 5.01, HBA 5, HBD 2, PSA 57.72, QED 0.43
Compound (SMILES): Cc1cccc2sc(C3CCN(C[C@H](O)COc4cccc5[nH]ccc45)CC3)cc12
InChIKey: UWNRSBXJNBDEPS-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 420.58, ALogP 5.31, HBA 4, HBD 2, PSA 48.49, QED 0.44
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C
InChIKey: PFGWGEPQIUAZME-NXSMLHPHSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at angiotensin II (type 2) receptor in rabbit uterus.
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 912.06, ALogP -2.3, HBA 12, HBD 13, PSA 355.05, QED 0.03