lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2cc(C(=O)CCC3CC[N+](C)(Cc4ccc([N+](=O)[O-])o4)CC3)sc2cc1OC.[Br-]
InChIKey: BRJAPAZXRLKUHQ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 473.57, ALogP 5.44, HBA 7, HBD 0, PSA 91.81, QED 0.18
Compound (SMILES): COC(=O)C[N+]1(C)CCC(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)CC1.[Br-]
InChIKey: HSHXIVAMBJZOAH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 420.55, ALogP 3.91, HBA 6, HBD 0, PSA 61.83, QED 0.37
Compound (SMILES): CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC
InChIKey: PCTRYMLLRKWXGF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.39, ALogP 3.15, HBA 6, HBD 1, PSA 69.04, QED 0.63
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCCOc2ccc(C(=O)O)cc2)c2ccccc12
InChIKey: ZEGZFDSTFUIBIV-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of cytosolic phospholipase A2 by measuring the calcium ionophore A-23,187-induced arachidonic acid release from human platelets.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 521.65, ALogP 7.61, HBA 5, HBD 2, PSA 105.83, QED 0.13
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2ccc(C(=O)O)c(OC)c2)c2ccccc12
InChIKey: XRTZYUKOAJLROH-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of cytosolic phospholipase A2 by measuring the calcium ionophore A-23,187-induced arachidonic acid release from human platelets.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 537.65, ALogP 7.23, HBA 6, HBD 2, PSA 115.06, QED 0.13
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2c(C)cc(C(=O)O)cc2C)c2ccccc12
InChIKey: IRYSWGAIOLJZME-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of cytosolic phospholipase A2 by measuring the calcium ionophore A-23,187-induced arachidonic acid release from human platelets.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 535.68, ALogP 7.84, HBA 5, HBD 2, PSA 105.83, QED 0.13
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc(-c2ccccn2)s1)C1CCCC1
InChIKey: RCMHRGWARAZPMG-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 498.67, ALogP 3.56, HBA 6, HBD 2, PSA 105.39, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: ARBTYRHFRLXXMK-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 665.96, ALogP 9.21, HBA 7, HBD 1, PSA 89.77, QED 0.05
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1cccnc1)OCc1cccnc1
InChIKey: BGHYHFHFLYFAEU-XGXWMDOZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease using fluorogenic substrate
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 792.89, ALogP 7.11, HBA 9, HBD 5, PSA 180.87, QED 0.06
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc21
InChIKey: URQVSIAMYVDWTE-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione from MCT1 in human Jurkat cell membranes
Measurement: Ki = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 451.59, ALogP 3.83, HBA 7, HBD 1, PSA 69.16, QED 0.33
Compound (SMILES): COc1cc2cc(C=C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: RUESEZZEFPXECU-AAKIMCHBSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 394.56, ALogP 5.74, HBA 3, HBD 0, PSA 18.46, QED 0.51
Compound (SMILES): CN(C)CCSCc1ccc2sc(S(N)(=O)=O)cc2c1
InChIKey: LOYLGQBOOPLJAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 330.5, ALogP 2.34, HBA 5, HBD 1, PSA 63.4, QED 0.83
Compound (SMILES): CN(C)Cc1ccc2sc(S(N)(=O)=O)cc2c1
InChIKey: IXRGFPJRHKYWPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 270.38, ALogP 1.61, HBA 4, HBD 1, PSA 63.4, QED 0.92
Compound (SMILES): CCCCc1nn(Cc2ccccc2C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NVLJXTCTDPLEBQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 523.6, ALogP 4.12, HBA 9, HBD 1, PSA 120.58, QED 0.27
Compound (SMILES): Oc1ccc2c(c1)S[C@H](CC1CCCCC1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: KFAQEVOHKOACDL-IZLXSDGUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 467.68, ALogP 6.82, HBA 5, HBD 1, PSA 41.93, QED 0.48
Compound (SMILES): CCCCc1nn(C(C)C(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: AXEIUUWKJNJHAE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 447.5, ALogP 2.93, HBA 8, HBD 2, PSA 131.58, QED 0.4
Compound (SMILES): CCCCc1nn(C(C)C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MHHPOVHKEOVCLM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 461.53, ALogP 3.02, HBA 9, HBD 1, PSA 120.58, QED 0.38
Compound (SMILES): CCCCc1nn(C(C)CO)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ODIKHAXFUUMWOA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 433.52, ALogP 2.84, HBA 8, HBD 2, PSA 114.51, QED 0.42
Compound (SMILES): CCCCc1nn(C(C)C(=O)NC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LWSXBIHXAZTDKP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 460.54, ALogP 2.59, HBA 8, HBD 2, PSA 123.38, QED 0.4
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2ccc(C(=O)O)c(Cl)c2)c2ccccc12
InChIKey: VQLLGLVRHHBGKA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of cytosolic phospholipase A2 by measuring the calcium ionophore A-23,187-induced arachidonic acid release from human platelets.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 542.07, ALogP 7.87, HBA 5, HBD 2, PSA 105.83, QED 0.13
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(C(=O)O)cc1
InChIKey: VNHSSBYXYMABJC-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 255.27, ALogP 2.57, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cc2ccc(O)cc2s1
InChIKey: XRZYWSVMYHEQPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 229.28, ALogP 1.25, HBA 4, HBD 2, PSA 80.39, QED 0.77
Compound (SMILES): CC(=O)Oc1ccc2cc(S(N)(=O)=O)sc2c1
InChIKey: XOFVNNKNKJTRRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Concentration of inhibitor required to reduce the rate of carbonic anhydrase II catalyzed CO2 hydration by 50%. 
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 271.32, ALogP 1.47, HBA 5, HBD 1, PSA 86.46, QED 0.66
Compound (SMILES): COC(=O)C(CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: OJDKXSJSLJTXOK-BAZXAXHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 983.2, ALogP 3.81, HBA 12, HBD 7, PSA 260.22, QED 0.03
Compound (SMILES): CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
InChIKey: NNJPGOLRFBJNIW-HNNXBMFYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 371.43, ALogP 2.95, HBA 6, HBD 1, PSA 66.02, QED 0.87
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N)CC2
InChIKey: HFPMXDMZJUJZBX-AWEZNQCLSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 357.41, ALogP 2.69, HBA 6, HBD 1, PSA 80.01, QED 0.91
Compound (SMILES): Nc1ccc2cc(S(N)(=O)=O)sc2c1
InChIKey: BAXDQXBRPAMCRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 228.3, ALogP 1.13, HBA 4, HBD 2, PSA 86.18, QED 0.72
Compound (SMILES): Oc1ccc2c(c1)S[C@H](CC1CCCC1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: LYGFMXPMAQKVFA-SXOMAYOGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.65, ALogP 6.43, HBA 5, HBD 1, PSA 41.93, QED 0.52
Compound (SMILES): CCCCCCCCCCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: PIDQUGWLJLCCGV-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 482.67, ALogP 6.59, HBA 6, HBD 0, PSA 60.67, QED 0.14
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2cn(Cc3cccc4ccccc34)cc21
InChIKey: HSGYYWSMLDCHQO-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione from MCT1 in human Jurkat cell membranes
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 361.44, ALogP 3.36, HBA 5, HBD 0, PSA 48.93, QED 0.56
Compound (SMILES): O=C1c2ccccc2CCN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: XUBYSOXUXGRFJY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity was measured by displacement of [3H]- raclopride from D2 receptor isolated from the striata of male Dawley rats
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 420.58, ALogP 3.9, HBA 5, HBD 0, PSA 39.68, QED 0.57
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(Cl)cc2)c1
InChIKey: STBITGWQRNYHAS-NVQSTNCTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 502.41, ALogP 5.24, HBA 8, HBD 2, PSA 132.08, QED 0.23
Compound (SMILES): CN(C(=O)Cc1ccccc1N(S(C)(=O)=O)S(C)(=O)=O)[C@H](CN1CCCC1)c1ccccc1
InChIKey: SSUBKNVHHUYDIV-JOCHJYFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U-69593
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 493.65, ALogP 2.25, HBA 6, HBD 0, PSA 95.07, QED 0.53
Compound (SMILES): Oc1ccc2c(c1)S[C@H](C1CCCCC1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: YDDKFGNAKZTILR-RRPNLBNLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 453.65, ALogP 6.43, HBA 5, HBD 1, PSA 41.93, QED 0.55
Compound (SMILES): O=c1nc(SCc2ccc(F)cc2)n(CCc2cccs2)cc1Cc1cncnc1
InChIKey: ZWOYQNPKBLMNAO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.55, ALogP 4.36, HBA 7, HBD 0, PSA 60.67, QED 0.3
Compound (SMILES): Oc1ccc2c(c1)S[C@H](C1CCCC1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: AHXSKOONHHFRDE-IZZNHLLZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 439.62, ALogP 6.04, HBA 5, HBD 1, PSA 41.93, QED 0.59
Compound (SMILES): CC(C)(C)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
InChIKey: MCRPJSKNOHRSAO-ZEQRLZLVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.61, ALogP 5.9, HBA 5, HBD 1, PSA 41.93, QED 0.64
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3cccc(F)c3)CC1)CC2
InChIKey: LRAKDNHVXFFUJJ-KVSPAWLASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 445.58, ALogP 4.88, HBA 3, HBD 1, PSA 56.13, QED 0.65
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccc4c(c3)NC(=O)CO4)CC1)CC2
InChIKey: GPTQQMCUGXMPIE-OGAOHHHESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 472.59, ALogP 3.67, HBA 5, HBD 2, PSA 94.46, QED 0.69
Compound (SMILES): O=c1nc(SCc2ccc(F)cc2)n(CCCCCCCCCc2ccccc2)cc1Cc1cncnc1
InChIKey: ZOIZIWFDKPLUDI-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 530.71, ALogP 7.03, HBA 6, HBD 0, PSA 60.67, QED 0.09
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@H]1C[C@]12C(=O)N1[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@@H]12
InChIKey: DLHDQLOBEVYACK-RRUOHSGJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: In vitro inhibitory activity against Beta-lactamase TEM-1 of class A enzyme
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 389.55
Compound (SMILES): COc1cccc(C2Cc3c(ccc(O)c3O)[C@H](CN)O2)c1
InChIKey: GKRQKKOXKDSLTJ-LYKKTTPLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 301.34, ALogP 2.42, HBA 5, HBD 3, PSA 84.94, QED 0.76
Compound (SMILES): O=c1n(CCc2ccccc2)nc(C2CC2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FJQWCQIXMQXZEC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.55, ALogP 4.06, HBA 7, HBD 1, PSA 94.28, QED 0.37
Compound (SMILES): CCCCc1nn(CCCN(Cc2ccccc2)C(=O)OCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PULBYLRLAZMIDJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 656.79, ALogP 6.51, HBA 9, HBD 1, PSA 123.82, QED 0.13
Compound (SMILES): O=C(O)CC1(CS[C@H](CCc2ccc(Br)cc2)c2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)CC1
InChIKey: NVUKVULDQXPOLM-JHEAYKPVSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 647.49, ALogP 10.2, HBA 4, HBD 1, PSA 50.19, QED 0.18
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)OCc1ccccn1
InChIKey: PKBPUJCUWPCIQB-XGXWMDOZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease using fluorogenic substrate
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 792.89, ALogP 7.11, HBA 9, HBD 5, PSA 180.87, QED 0.06
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccc1)OCc1ccccc1
InChIKey: FBNYWWSBMJYYAY-ADFDQVSMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease using fluorogenic substrate
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 790.92, ALogP 8.32, HBA 7, HBD 5, PSA 155.09, QED 0.06
Compound (SMILES): O=C(COCc1ccccc1)Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)COCc1ccccc1
InChIKey: TXLQTXBSBZOEEL-ONFDFNSZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease using fluorogenic substrate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 834.97, ALogP 6.1, HBA 8, HBD 6, PSA 175.32, QED 0.05
Compound (SMILES): O=C(Nc1c(Cl)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(Cl)c1NC(=O)OCc1ccccc1)OCc1ccccc1
InChIKey: LWWIGUZFAYWSRU-KOSLULIRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease using fluorogenic substrate
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 875.81, ALogP 8.6, HBA 8, HBD 6, PSA 175.32, QED 0.05
Compound (SMILES): O=C(O)CC1(CS[C@H](CCc2ccccc2Br)c2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)CC1
InChIKey: VMSCZLCBWYPUAI-PVOYRIJTSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes
Measurement: IC50 = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 647.49, ALogP 10.2, HBA 4, HBD 1, PSA 50.19, QED 0.18
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc(Cl)c2)c1
InChIKey: ZLNBIJYBRWCTSE-NVQSTNCTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 502.41, ALogP 5.24, HBA 8, HBD 2, PSA 132.08, QED 0.23
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccccc2Cl)c1
InChIKey: ZWVWVSNBUVICLD-NVQSTNCTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 502.41, ALogP 5.24, HBA 8, HBD 2, PSA 132.08, QED 0.23
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccccc4[nH]3)CC1)CC2
InChIKey: MBVUGYVCCHAKHM-WBANQOEISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.59, ALogP 4.82, HBA 3, HBD 2, PSA 71.92, QED 0.6
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc34)CC1)CC2
InChIKey: WXWUAAQDRLQFOP-OKDASEJXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 452.6, ALogP 4.89, HBA 4, HBD 1, PSA 69.02, QED 0.6
Compound (SMILES): CCCCCCCNC(=O)NCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: INJOPGSYHDQABI-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 512.66, ALogP 4.33, HBA 7, HBD 2, PSA 101.8, QED 0.19
Compound (SMILES): CC(C)C[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
InChIKey: LFBWFMJHBAJPDC-RPBOFIJWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 427.61, ALogP 5.9, HBA 5, HBD 1, PSA 41.93, QED 0.6
Compound (SMILES): CCCCCCCC(=O)NCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: MKGQGYBFJLSAGN-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 497.64, ALogP 4.53, HBA 7, HBD 1, PSA 89.77, QED 0.2
Compound (SMILES): O=C(O)c1cc(=O)c2ccccc2o1
InChIKey: RVMGXWBCQGAWBR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 190.15, ALogP 1.49, HBA 3, HBD 1, PSA 67.51, QED 0.74
Compound (SMILES): O=C(O)c1coc2ccccc2c1=O
InChIKey: PCIITXGDSHXTSN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as inhibition of production of hydrogen peroxide after 15 mins by the Amplex Red fluorimetric method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 190.15, ALogP 1.49, HBA 3, HBD 1, PSA 67.51, QED 0.74
Compound (SMILES): O=Cc1coc2ccc(-c3ccc(-c4ccccc4)cc3)cc2c1=O
InChIKey: QOBBBRPQAGZNPK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 326.35, ALogP 4.94, HBA 3, HBD 0, PSA 47.28, QED 0.5
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3sc(Cl)cc3n2)c1
InChIKey: IGUFQFBMEPZVOT-LKXQCNMVSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 592.23, ALogP 9.01, HBA 5, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3sc(Cl)c(Cl)c3n2)c1
InChIKey: SOUXTOZGVBFBFE-LEYIMRRPSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 626.67, ALogP 9.66, HBA 5, HBD 2, PSA 70.42, QED 0.16
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RKLMJYJBGYXOFV-PEAQOHSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 by displacing [3H]DAMGO in rat brain membranes.
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 624.74, ALogP 2.06, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccc4ccccc4c3)CC1)CC2
InChIKey: AOMCGXSEEARDEI-FXBOJIBUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.61, ALogP 5.49, HBA 3, HBD 1, PSA 56.13, QED 0.56
Compound (SMILES): O=Cc1coc2ccc(-c3ccccc3)cc2c1=O
InChIKey: GEUSDYNCWTUUOF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 250.25, ALogP 3.27, HBA 3, HBD 0, PSA 47.28, QED 0.66
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NCC(C)(C)C)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: HFBVVHIYZPADFA-AXXKPAGNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 729.97, ALogP 3.74, HBA 7, HBD 6, PSA 178.52, QED 0.09
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)COc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: XQSHLXBQFWUOQZ-UYFSSDKWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 793.97, ALogP 3.3, HBA 8, HBD 6, PSA 204.82, QED 0.06
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: LIPSORCRFXBDBF-ITHRCTNCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 759.95, ALogP 3.62, HBA 8, HBD 6, PSA 204.82, QED 0.09
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cccc4ccccc34)CC1)CC2
InChIKey: WNRHLKXILALELE-MGFGWZDJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.61, ALogP 5.49, HBA 3, HBD 1, PSA 56.13, QED 0.56
Compound (SMILES): COc1ccc2c(c1)Cc1ccccc1C2CN
InChIKey: DTEPCKRLYVEVEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 239.32, ALogP 2.69, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): NCC1c2ccccc2Cc2cc(CCCc3ccccc3)ccc21
InChIKey: QOBMUVKZVJNUHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor sites by using [3H]ketanserin as radioligand
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 327.47, ALogP 4.86, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@]3(C[C@@H]3OC3CCCCC3)[C@H]2S1(=O)=O
InChIKey: KBFIEDQJOLWBJX-WYURAEBNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: In vitro inhibitory activity against Beta-lactamase TEM-1 of class A enzyme
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 357.43, ALogP 0.92, HBA 5, HBD 1, PSA 100.98, QED 0.75
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2ccc(C(=O)O)cc2F)c2ccccc12
InChIKey: ZSIKTPQLHJVZKI-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of cytosolic phospholipase A2 by measuring the calcium ionophore A-23,187-induced arachidonic acid release from human platelets.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 525.62, ALogP 7.36, HBA 5, HBD 2, PSA 105.83, QED 0.14
Compound (SMILES): OCCCNC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: CUYXSVNDDNBRBL-ZVAWYAOSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 3140 nM (pChEMBL 5.5)
Descriptors: MW 335.44, ALogP 2.63, HBA 5, HBD 4, PSA 81.95, QED 0.47
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cc(OC)cc(OC)c2)c1
InChIKey: KTHGNVBVZSCZCA-QNEJGDQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 528.01, ALogP 4.61, HBA 10, HBD 2, PSA 150.54, QED 0.21
Compound (SMILES): COC(=O)[C@@H](N)CCCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C
InChIKey: QBKQGWDXYZEMCM-AHBJDQSVSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 309.22
Compound (SMILES): CC1(C)C2CC[C@]3(C)OB(CCC[C@H](NC(=O)OCc4ccccc4)C(=O)O)O[C@]13C2
InChIKey: FHCNWGUGEMCQCL-QJZTVDBMSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 429.32
Compound (SMILES): CN[C@@H](CCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C)C(=O)O
InChIKey: KLORSTVMFRCKIG-FCXHOERTSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 295.19
Compound (SMILES): O=C(O)CC1(CS[C@H](CCc2ccccc2)c2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)CC1
InChIKey: OSSGVJHRBLHMLQ-KMEWNKIWSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 568.59, ALogP 9.44, HBA 4, HBD 1, PSA 50.19, QED 0.2
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(C(F)(F)F)cc2)c1
InChIKey: FZFSGHGYRFYVLJ-JEIPZWNWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 535.96, ALogP 5.61, HBA 8, HBD 2, PSA 132.08, QED 0.21
Compound (SMILES): CCCCNC(=O)CCCCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: OVKIZNQCFVBPEM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 497.64, ALogP 4.53, HBA 7, HBD 1, PSA 89.77, QED 0.2
Compound (SMILES): COc1ccc(CC2CCCc3c(C=O)nn(-c4ccc(F)cc4)c32)cc1OC
InChIKey: AZAXVSUNYNVKLK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 1891 nM (pChEMBL 5.71999979019165)
Descriptors: MW 394.45, ALogP 4.5, HBA 5, HBD 0, PSA 53.35, QED 0.58
Compound (SMILES): C=C(C)c1ccc(C2CC3CCC(N3)C2C(=O)CC)cc1
InChIKey: MKXUKRGNCYWSRF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 283.42, ALogP 3.92, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): C=C(C)c1ccc(C2CC3CCC(C2C(=O)CC)N3C)cc1
InChIKey: VVOZLVLHXLAANQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 297.44, ALogP 4.27, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccncc2)c1
InChIKey: QVZMTKPFUHBAMZ-QVIHXGFCSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 468.95, ALogP 3.98, HBA 9, HBD 2, PSA 144.97, QED 0.27
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc3ccccc3c2)c1
InChIKey: CQFMELLTAQITFP-JEIPZWNWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 518.02, ALogP 5.74, HBA 8, HBD 2, PSA 132.08, QED 0.16
Compound (SMILES): NC[C@@H]1OC(CCc2ccccc2)Cc2c1ccc(O)c2O
InChIKey: KIARRRIAGXQGBT-RUINGEJQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 299.37, ALogP 2.67, HBA 4, HBD 3, PSA 75.71, QED 0.76
Compound (SMILES): C#CCN(C)C[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: ORJBNDRHLGFVFW-GGYWPGCISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.44, ALogP 3.23, HBA 4, HBD 2, PSA 52.93, QED 0.66
Compound (SMILES): CCCCc1nn(-c2ccccc2-c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HAIVKSHDQLOZEG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 527.63, ALogP 5.94, HBA 7, HBD 1, PSA 94.28, QED 0.25
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2ccc(C(=O)O)cc2Cl)c2ccccc12
InChIKey: PFIZMMJSVZRUTK-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of cytosolic phospholipase A2 by measuring the calcium ionophore A-23,187-induced arachidonic acid release from human platelets.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 542.07, ALogP 7.87, HBA 5, HBD 2, PSA 105.83, QED 0.13
Compound (SMILES): O=c1ccoc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc12
InChIKey: NVGYZBZAFVGARK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was tested for its inhibitory effect on the binding profile in Dopamine receptor D1 using [3H]flupenthixol in rat brain.
Measurement: IC50 = 21748 nM (pChEMBL 4.659999847412109)
Descriptors: MW 365.43, ALogP 2.78, HBA 6, HBD 0, PSA 58.81, QED 0.63
Compound (SMILES): CC(=O)OCc1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: DUCNJELHRZZKGR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 428.51, ALogP 5.89, HBA 4, HBD 0, PSA 44.12, QED 0.37
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(C)cc2)c1
InChIKey: KLISWJNSCMENKW-NVQSTNCTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 481.99, ALogP 4.9, HBA 8, HBD 2, PSA 132.08, QED 0.25
Compound (SMILES): Cc1ccc(CC2CCCc3c(C=O)nn(-c4ccc(F)cc4)c32)cc1
InChIKey: CZTHCFZEUJTAMY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 348.42, ALogP 4.79, HBA 3, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): C=Cc1ccc(C2CC3CCC(N3)C2C(=O)CC)cc1
InChIKey: VFCJGOUGTYVWPT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 269.39, ALogP 3.53, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2ccc(C(=O)O)c(O)c2)c2ccccc12
InChIKey: PZMGUOZLUFIETO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of cytosolic phospholipase A2 by measuring the calcium ionophore A-23,187-induced arachidonic acid release from human platelets.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 523.63, ALogP 6.93, HBA 6, HBD 3, PSA 126.06, QED 0.13
Compound (SMILES): CCCCc1nn(-c2ccccc2C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GBHDXMPLOOJUQY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity to Angiotensin II receptor, type 1
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 493.62, ALogP 5.4, HBA 7, HBD 1, PSA 94.28, QED 0.3
Compound (SMILES): Oc1ccc2c(c1)S[C@H](c1ccco1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: LHVMXQSKFYKIGY-LOSJGSFVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 437.56, ALogP 5.82, HBA 6, HBD 1, PSA 55.07, QED 0.52
Compound (SMILES): Oc1ccc2c(c1)S[C@H](c1cccnc1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: ZVGTXIRTLQSZBT-IZZNHLLZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 448.59, ALogP 5.62, HBA 6, HBD 1, PSA 54.82, QED 0.53
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cccc4ncccc34)CC1)CC2
InChIKey: REDQYSRGGWSYHE-OKDASEJXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 452.6, ALogP 4.89, HBA 4, HBD 1, PSA 69.02, QED 0.6
Compound (SMILES): OCc1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: YBFQBYPQWMHSKK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 386.47, ALogP 5.32, HBA 3, HBD 1, PSA 38.05, QED 0.52
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(=O)C(C)C)Cc2ccccc2)c1
InChIKey: NGJTWMLGMSPEFY-QNEJGDQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 496.02, ALogP 5.22, HBA 8, HBD 2, PSA 132.08, QED 0.22
Compound (SMILES): CC1(C)C2CC[C@]3(C)OB(CC[C@H](N)C(=O)NS(=O)(=O)c4ccc(N)cc4)O[C@]13C2
InChIKey: NBYVMXSOCPQVTR-IEXJWBJASA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 435.36
Compound (SMILES): COC(=O)[C@@H](N)CCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C
InChIKey: IQWAFKODDRXDEP-FCXHOERTSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 295.19
Compound (SMILES): COC(=O)[C@@H](N)CCB(O)O
InChIKey: LHKXGHNWQIKZII-BYPYZUCNSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 160.97
Compound (SMILES): Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(=O)NCCN2CCOCC2)cs1
InChIKey: LYVZSVCULJMKJF-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of monkey renin.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 793.03, ALogP 0.19, HBA 12, HBD 6, PSA 217.55, QED 0.11
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccncc1)OCc1ccncc1
InChIKey: RXPWCKNSECMTEA-XGXWMDOZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease using fluorogenic substrate
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 792.89, ALogP 7.11, HBA 9, HBD 5, PSA 180.87, QED 0.06
Compound (SMILES): O=C(O)CC1(CS[C@H](CCc2ccccc2C2(O)CCC2)c2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)CC1
InChIKey: YTYZMTWLPBHKJN-KFVWQZTJSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 638.68, ALogP 9.81, HBA 5, HBD 2, PSA 70.42, QED 0.16
Compound (SMILES): CC(C)(O)c1ccc(CC[C@@H](SCC2(CC(=O)O)CC2)c2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)cc1
InChIKey: KDIPHOWDGBZABT-XVMYRHOCSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 626.67, ALogP 9.66, HBA 5, HBD 2, PSA 70.42, QED 0.16
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: YHOPZJHJUCQYMX-MDZDMXLPSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 635.89, ALogP 8.21, HBA 7, HBD 1, PSA 89.77, QED 0.05
Compound (SMILES): O=CNc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC=O
InChIKey: IZXVZSSEDRZLCZ-RTNMLALUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease using fluorogenic substrate
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 594.67, ALogP 2.93, HBA 6, HBD 6, PSA 156.86, QED 0.12
Compound (SMILES): O=C(O)[C@@H](S)Cc1ccc(-c2ccccc2)cc1
InChIKey: CPBIZOLNPHDUOX-AWEZNQCLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 1199.5 nM (pChEMBL 5.920000076293945)
Descriptors: MW 258.34, ALogP 3.28, HBA 2, HBD 2, PSA 37.3, QED 0.83
Compound (SMILES): O=C(O)[C@@H](S)Cc1ccc2oc3ccccc3c2c1
InChIKey: DGAQYMLDVCDTHC-AWEZNQCLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 250.03 nM (pChEMBL 6.599999904632568)
Descriptors: MW 272.32, ALogP 3.51, HBA 3, HBD 2, PSA 50.44, QED 0.72