lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: UHAXULWNOLCYKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 235.33, ALogP 2.33, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): O=C1/C(=C\c2ccc(N3CCCC3)cc2)Oc2c1ccc(O)c2O
InChIKey: VXLDTKSAFMDDDZ-LFIBNONCSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 323.35, ALogP 3.31, HBA 5, HBD 2, PSA 70, QED 0.66
Compound (SMILES): COc1c(O)cc2cccc(OC)c(=O)c2c1OC
InChIKey: YVNSAXVZKHCVBT-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibitory concentration against Bcl-xl
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.26, ALogP 1.93, HBA 5, HBD 1, PSA 64.99, QED 0.92
Compound (SMILES): COC(=O)c1cc(O)c(=O)c2cc(O)c(O)cc2c1
InChIKey: QERVKDHVQXCXMJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibitory concentration against Bcl-xl
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 262.22, ALogP 1.1, HBA 6, HBD 3, PSA 104.06, QED 0.52
Compound (SMILES): CC(=O)C(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: SSYAINNHVLTWEY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional potency (EC50) at Human estrogen receptor alpha
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 256.3, ALogP 3.01, HBA 3, HBD 2, PSA 57.53, QED 0.88
Compound (SMILES): CCOC(=O)c1cc(O)c(=O)c2cc(O)c(O)cc2c1
InChIKey: GTPROVBMMOQGSS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibitory concentration against Bcl-xl
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 276.24, ALogP 1.49, HBA 6, HBD 3, PSA 104.06, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)cc1
InChIKey: SRLRCHHHTVDWFX-NTEUORMPSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 297.31, ALogP 2.78, HBA 5, HBD 2, PSA 70, QED 0.66
Compound (SMILES): CCN(CC)c1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1
InChIKey: DBLOMLCLKJKLEP-CXUHLZMHSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.36, ALogP 3.27, HBA 6, HBD 3, PSA 90.23, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N1CCC(Nc2ccc(OCc3ccccc3)cc2)CC1
InChIKey: NVWOEQJLNMNDJI-LJAQVGFWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR32 human neuroblastoma cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 520.72, ALogP 5.67, HBA 4, HBD 2, PSA 73.91, QED 0.45
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)C1CCCCC1
InChIKey: TYZXWNYMZXLYSH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.35, ALogP 2.38, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): O=C(O)Cn1ccc(C(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: WPNZSINOTOQKAF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat kidney ALR1 using D,L-glycuronate as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 = 52516 nM (pChEMBL 4.28000020980835)
Descriptors: MW 305.33, ALogP 3.47, HBA 3, HBD 1, PSA 59.3, QED 0.73
Compound (SMILES): CNC(=O)c1c([Se][Se]c2[nH]c3ccccc3c2C(=O)NC)[nH]c2ccccc12
InChIKey: SSIOMHJBYZEOEK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFr)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 504.31
Compound (SMILES): CC(C)NCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: HNNGJUPVQJMYKT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 221.3, ALogP 2.08, HBA 3, HBD 2, PSA 41.49, QED 0.82
Compound (SMILES): CCCCCCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: GCAJXYRTVDUMNQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 263.38, ALogP 3.26, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): CCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)cc1
InChIKey: YRNDFACCFHUASX-NTEUORMPSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 298.29, ALogP 3.11, HBA 5, HBD 2, PSA 75.99, QED 0.67
Compound (SMILES): CC(C)COc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1
InChIKey: HSLKFZVADGJLJO-FRKPEAEDSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 342.35, ALogP 3.45, HBA 6, HBD 3, PSA 96.22, QED 0.58
Compound (SMILES): CCCN(CCC)C1CCc2cccc(-c3ccccc3)c2C1
InChIKey: OFFYQPYZZMYNDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 307.48, ALogP 5.33, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCOC(=O)C(Cc1ccc(C(=N)N)cc1)NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1
InChIKey: CMUBVICFNAQVEP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 457.51, ALogP 0.41, HBA 7, HBD 4, PSA 175.23, QED 0.23
Compound (SMILES): O=C1/C(=C\c2ccc(N3CCOCC3)cc2)Oc2c1ccc(O)c2O
InChIKey: ZQKMZQAJDUYTJI-LFIBNONCSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.35, ALogP 2.55, HBA 6, HBD 2, PSA 79.23, QED 0.65
Compound (SMILES): CCOC(=O)C(Cc1ccc(C(=N)N)cc1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)N)cc1
InChIKey: RHXBSZXVGSHOPS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 474.54, ALogP -0.18, HBA 7, HBD 6, PSA 201.31, QED 0.15
Compound (SMILES): CCN(CCO)c1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(C)c1
InChIKey: KZADWCVZEXGTKB-GZTJUZNOSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 355.39, ALogP 2.84, HBA 6, HBD 3, PSA 90.23, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.Oc1cc2c(cc1Cl)CC[C@@H](CNCc1ccccc1)O2
InChIKey: GOHZILRCASNQHS-UQKRIMTDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 303.79, ALogP 3.53, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): O=C(O)C(=O)O.Oc1cc2c(cc1Cl)CC[C@H](CNCc1ccccc1)O2
InChIKey: GOHZILRCASNQHS-PFEQFJNWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 303.79, ALogP 3.53, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): O=c1oc(Cl)ccc1C1CCCCC1
InChIKey: GIGFHHDBZXKNCX-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P19835
Assay: Inhibition of the Pancreatic Cholesterol Esterase from porcine
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 212.68, ALogP 3.34, HBA 2, HBD 0, PSA 30.21, QED 0.71
Compound (SMILES): O=c1oc(Cl)ccc1CC1CCCCC1
InChIKey: BOMYAGCPXBZTRL-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P19835
Assay: Inhibition of the Pancreatic Cholesterol Esterase from porcine
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 226.7, ALogP 3.42, HBA 2, HBD 0, PSA 30.21, QED 0.77
Compound (SMILES): N#CC(c1ccc(O)cc1)C(C#N)c1cccc(O)c1
InChIKey: BADKZHZZWRDDGZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional potency (EC50) at Human estrogen receptor alpha
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 264.28, ALogP 3.01, HBA 4, HBD 2, PSA 88.04, QED 0.89
Compound (SMILES): N#CC(c1ccc(O)cc1)C(C#N)c1ccc(O)cc1
InChIKey: CVYGUAJDEHYTCH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional potency (EC50) at Human estrogen receptor alpha
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 264.28, ALogP 3.01, HBA 4, HBD 2, PSA 88.04, QED 0.89
Compound (SMILES): CNC(=O)c1c([Se][Se]c2c(C(=O)NC)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: KKTAXCWCKSLCHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFr)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 532.36
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2ccc(O)cc2[C@H]1c1ccccc1
InChIKey: BVGDNYUHGIMUDM-NHCUHLMSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at Dopamine receptor D1 in rat neostriatum by [3H]-SCH- 23390 displacement.
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 309.45, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C=CCN(C)[C@@H]1Cc2ccc(O)cc2[C@H]1c1ccccc1
InChIKey: XWQIFHFKVSCKAY-RTBURBONSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at Dopamine receptor D1 in rat neostriatum by [3H]-SCH- 23390 displacement.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 279.38, ALogP 3.57, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(=O)/C(C)=N\O
InChIKey: FSEUPUDHEBLWJY-HYXAFXHYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 101.11, ALogP 0.43, HBA 3, HBD 1, PSA 49.66, QED 0.3
Compound (SMILES): CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1
InChIKey: KKUDJWAGBDOUJA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 457.51, ALogP 0.41, HBA 7, HBD 4, PSA 175.23, QED 0.23
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2
InChIKey: GEOKEKDIFTYNMR-UQKRIMTDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 271.32, ALogP 2.32, HBA 4, HBD 2, PSA 50.72, QED 0.9
Compound (SMILES): O=c1oc(Cl)ccc1CCC1CCCCC1
InChIKey: DVPWHXXSWGHZOL-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P19835
Assay: Inhibition of the Pancreatic Cholesterol Esterase from porcine
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 240.73, ALogP 3.81, HBA 2, HBD 0, PSA 30.21, QED 0.8
Compound (SMILES): C=CCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: AMYVYTINLQCLIS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 593.75, ALogP 5.9, HBA 7, HBD 1, PSA 97.19, QED 0.19
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)C(C(=O)NS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: NTLHXKVLMJLWSU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 581.74, ALogP 5.73, HBA 7, HBD 1, PSA 97.19, QED 0.23
Compound (SMILES): O=C(C(Cc1ccc(O)cc1)c1ccc(O)cc1)C(F)(F)F
InChIKey: UULZNQAKNIEXQW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional potency (EC50) at Human estrogen receptor alpha
Measurement: EC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 310.27, ALogP 3.56, HBA 3, HBD 2, PSA 57.53, QED 0.91
Compound (SMILES): Cn1c([Se][Se]c2c(C(=O)OC(C)(C)C)c3ccccc3n2C)c(C(=O)OC(C)(C)C)c2ccccc21
InChIKey: PWTGGAFLPJCGFH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFr)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 618.49
Compound (SMILES): CC1=C2C(=O)NC(N)N=C2N(C)C=C1
InChIKey: SAKRAQLCQWKSKE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 192.22, ALogP -0.47, HBA 4, HBD 2, PSA 70.72, QED 0.54
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2C(=O)c2c(Cl)ccc(Cl)c2C(=O)O)c1
InChIKey: WYDDCASXOCGRQH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 521.4, ALogP 6.31, HBA 6, HBD 1, PSA 90.01, QED 0.29
Compound (SMILES): CCCN1C=CC=C2C(=O)NC(N)N=C21
InChIKey: GMLQXCJLQFOMRX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 206.25, ALogP -0.08, HBA 4, HBD 2, PSA 70.72, QED 0.66
Compound (SMILES): CC1=CN(C)C2=NC(N)NC(=O)C2=C1
InChIKey: BVYZVVHRQPDCLG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 192.22, ALogP -0.47, HBA 4, HBD 2, PSA 70.72, QED 0.54
Compound (SMILES): COc1ccccc1/C=C1/Oc2c(ccc(O)c2O)C1=O
InChIKey: BBNHMIOSWHMBHP-MDWZMJQESA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.65
Compound (SMILES): COc1cc(Cl)ccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
InChIKey: RTHNQOOZIMUOPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 416.97, ALogP 4.81, HBA 5, HBD 1, PSA 35.94, QED 0.63
Compound (SMILES): OC(CCN1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: ZVBKPKJTFRRRND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 314.4, ALogP 3.07, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): CCOc1ccc(F)c(CC/N=C(\S)N[n+]2ccc(Cl)cn2)c1Cl
InChIKey: BTRLKRGVCIXAMP-UHFFFAOYSA-O
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.29, ALogP 3.29, HBA 3, HBD 2, PSA 50.39, QED 0.34
Compound (SMILES): Cc1cc(C(O)CCN2CCN(c3ccccc3O)CC2)c(C)s1
InChIKey: ILEHGFRGCDSQNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 346.5, ALogP 3.32, HBA 5, HBD 2, PSA 46.94, QED 0.87
Compound (SMILES): C/C(=N/O)[C@H]1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
InChIKey: WGIMTKVWTJMLDA-YAUGWMLNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 329.48, ALogP 4.98, HBA 3, HBD 1, PSA 49.66, QED 0.42
Compound (SMILES): CO/N=C(\C#N)[C@@H]1CN2CC[C@H]1C2
InChIKey: COFRKLYXCWVCKM-WGRRCAOGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro affinity against human Muscarinic acetylcholine receptor M1 using quinuclidynyl benzylate (QNB)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 179.22, ALogP 0.46, HBA 4, HBD 0, PSA 48.62, QED 0.46
Compound (SMILES): CC12CCC(O)CC1=CCC1C2CCC2(C)C(C/C=N/O)CCC12
InChIKey: ANMNVBUOFSRPMF-WSDLNYQXSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Evaluated for the inhibitory activity towards Cytochrome P450 17 rat enzyme using testicular microsome at 25 uM of substrate (progesterone)
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 331.5, ALogP 4.78, HBA 3, HBD 2, PSA 52.82, QED 0.33
Compound (SMILES): COc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1O
InChIKey: RWKSTZADJBEXSQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 24210.29 nM (pChEMBL 4.619999885559082)
Descriptors: MW 304.3, ALogP 2.33, HBA 6, HBD 4, PSA 107.22, QED 0.63
Compound (SMILES): CCCCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1
InChIKey: QGCJSRNYBUOFOR-CXUHLZMHSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 342.35, ALogP 3.6, HBA 6, HBD 3, PSA 96.22, QED 0.44
Compound (SMILES): CCCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1
InChIKey: IKJHPAOZXRMGAG-OVCLIPMQSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 328.32, ALogP 3.21, HBA 6, HBD 3, PSA 96.22, QED 0.59
Compound (SMILES): CCCCCCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1
InChIKey: QNXCSKWBDBRZBW-WOJGMQOQSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 370.4, ALogP 4.38, HBA 6, HBD 3, PSA 96.22, QED 0.38
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(C)C(C(=O)O)c2cc(F)ccc2F)cc1
InChIKey: YRGPNLQAYCXLSM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 464.52, ALogP 5.2, HBA 5, HBD 1, PSA 71.25, QED 0.41
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)C(C(=O)O)c2cccc(C)c2)cc1
InChIKey: RCPRMUNQEOBEOY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 456.59, ALogP 5.62, HBA 5, HBD 1, PSA 71.25, QED 0.37
Compound (SMILES): c1ccc2c(c1)CCN(CCCCC1CCCc3ccccc31)C2
InChIKey: QRDDRHWSJZZLEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was tested on 5-hydroxytryptamine 1A receptor using radioligand [3H]5-HT binding assay.
Measurement: Ki = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 319.49, ALogP 5.34, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): Oc1ccccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
InChIKey: ABYMPOVMMYXTTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 368.5, ALogP 3.85, HBA 5, HBD 2, PSA 46.94, QED 0.72
Compound (SMILES): OC(CCN1CCN(c2ncccn2)CC1)c1ccccc1
InChIKey: GNEPRYRWYXNGOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 298.39, ALogP 1.72, HBA 5, HBD 1, PSA 52.49, QED 0.91
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: NHUURXLCGOCXHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M1 expressed in A9 L cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 552.72, ALogP 2.33, HBA 13, HBD 0, PSA 104.19, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CC/C(=N/O)c2cc(C)sc2C)CC1
InChIKey: XUCDKYNDDOUUDO-UZYVYHOESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 373.52, ALogP 3.76, HBA 6, HBD 1, PSA 48.3, QED 0.48
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)C(C(=O)O)c2ccccc2)c(C)c1
InChIKey: QDBQENPGIAWQQM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 456.59, ALogP 5.62, HBA 5, HBD 1, PSA 71.25, QED 0.37
Compound (SMILES): COc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1
InChIKey: OEPXUPYNKGGCKD-AWNIVKPZSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 300.27, ALogP 2.43, HBA 6, HBD 3, PSA 96.22, QED 0.58
Compound (SMILES): CCCN(CCC)CCCCC1CCCc2ccccc21
InChIKey: QQBDSEFHSAPSIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was tested on 5-hydroxytryptamine 1A receptor using radioligand [3H]5-HT binding assay.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 287.49, ALogP 5.4, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CCCN(CCC)CCCCC1=CCCc2ccccc21
InChIKey: CICRTVAOKJIVPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was tested on 5-hydroxytryptamine 1A receptor using radioligand [3H]5-HT binding assay.
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 285.48, ALogP 5.31, HBA 1, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): c1ccc2c(c1)CCCC2CCCCN1CCCCC1
InChIKey: NIAFRKMTDVYMFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was tested on 5-hydroxytryptamine 1A receptor using radioligand [3H]5-HT binding assay.
Measurement: Ki > 1430 nM (pChEMBL 5.84499979019165)
Descriptors: MW 271.45, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(NC(C(=O)O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: YGTGXBGVWRJJFN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 550.5, ALogP 6.93, HBA 5, HBD 2, PSA 80.04, QED 0.24
Compound (SMILES): C=CCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1C)C(C(=O)O)c1ccccc1C
InChIKey: SWCATIMZEVVQBX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 482.63, ALogP 6.09, HBA 5, HBD 1, PSA 71.25, QED 0.29
Compound (SMILES): CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)NS(C)(=O)=O)N(O)C=O
InChIKey: FUDBZSGMQCENEH-BDXSIMOUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using scintillation proximity assay (SPA)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 561.73, ALogP 1.14, HBA 9, HBD 5, PSA 196.18, QED 0.07
Compound (SMILES): CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(/N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O
InChIKey: JERYKMOBMXUTFQ-AABGKKOBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using scintillation proximity assay (SPA)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 610.76, ALogP 1.71, HBA 10, HBD 5, PSA 209.07, QED 0.04
Compound (SMILES): CCC[C@@H]([C@@H](Cc1ccc(C)s1)C(=O)N[C@@H](CCC/N=C(/N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O
InChIKey: VUYBRUBUOZYSQS-FSSWDIPSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using scintillation proximity assay (SPA)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 664.84, ALogP 2.28, HBA 11, HBD 5, PSA 209.07, QED 0.04
Compound (SMILES): O=C(COC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: CWYQQNFWYKYBDI-UGFLWSHBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for the binding affinity against the Mu opioid receptor in guinea pig brain using [3H]-DAMGO
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 519.68, ALogP 3.98, HBA 6, HBD 2, PSA 79.23, QED 0.59
Compound (SMILES): CO/N=C(\C#N)C12CCN(CC1)C2
InChIKey: LRXMLERJAJTUBK-DHZHZOJOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro affinity against human Muscarinic acetylcholine receptor M1 using quinuclidynyl benzylate (QNB)
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 179.22, ALogP 0.61, HBA 4, HBD 0, PSA 48.62, QED 0.46
Compound (SMILES): O=C(CCN1CCN(c2ncccn2)CC1)c1ccccc1
InChIKey: PEUZJVQWTJDZOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 296.37, ALogP 1.87, HBA 5, HBD 0, PSA 49.33, QED 0.79
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(NC(C(=O)O)c2ccccc2)c(C)c1
InChIKey: YZWCYHQBPSQNPQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.54, ALogP 5.21, HBA 5, HBD 2, PSA 80.04, QED 0.42
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(C(C)CC)C(C(=O)O)c2ccccc2)cc1
InChIKey: HQGWRSPBVAUTID-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 470.62, ALogP 6.09, HBA 5, HBD 1, PSA 71.25, QED 0.32
Compound (SMILES): CCCN(CCC)CCCC1CCCc2ccccc21
InChIKey: WGRKVMMPNOGBBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was tested on 5-hydroxytryptamine 1A receptor using radioligand [3H]5-HT binding assay.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 273.46, ALogP 5.01, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CCCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1C)C(C(=O)O)c1ccccc1
InChIKey: AXZWSJDQELCLKP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.62, ALogP 6.01, HBA 5, HBD 1, PSA 71.25, QED 0.32
Compound (SMILES): CC1CCC(C[C@@H](C(=O)N[C@@H](CCC/N=C(/N)NS(=O)(=O)c2ccccn2)C(=O)Nc2nccs2)[C@H](C(C)C)N(O)C=O)CC1
InChIKey: UBBKFTZMBAKVDC-OSBIAPMOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using scintillation proximity assay (SPA)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 664.86, ALogP 2.74, HBA 10, HBD 5, PSA 209.07, QED 0.04
Compound (SMILES): CCC[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCC/N=C(/N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O
InChIKey: QXSADLFWPARWTP-QSBPQZLJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using scintillation proximity assay (SPA)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 664.86, ALogP 2.88, HBA 10, HBD 5, PSA 209.07, QED 0.04
Compound (SMILES): CC1CCC(C[C@@H](C(=O)N[C@@H](CCC/N=C(/N)NS(C)(=O)=O)C(=O)Nc2nccs2)[C@H](C(C)C)N(O)C=O)CC1
InChIKey: ZAUSLRXPYLUTHB-KJFGXLEFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using scintillation proximity assay (SPA)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 601.8, ALogP 1.92, HBA 9, HBD 5, PSA 196.18, QED 0.05
Compound (SMILES): COc1ccc(N2CCN(CCC(=O)c3ccccc3)CC2)cc1
InChIKey: RRQAUDQQWYBVBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.42, ALogP 3.09, HBA 4, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): CCOc1ccc(F)c(CC/N=C(\S)Nc2ccc(Br)cn2)c1C#N
InChIKey: ABMFUNFAKALUSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 423.31, ALogP 4.19, HBA 4, HBD 2, PSA 70.3, QED 0.42
Compound (SMILES): COc1ccc(OC(CCN2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2)cc1
InChIKey: VYONZOVNZCVKFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 436.98, ALogP 5.68, HBA 4, HBD 0, PSA 24.94, QED 0.45
Compound (SMILES): CCc1c(Sc2ccccc2)n(CCCc2ccccc2)c(=O)[nH]c1=O
InChIKey: WORIVTYCJIUINA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 366.49, ALogP 3.88, HBA 4, HBD 1, PSA 54.86, QED 0.65
Compound (SMILES): CCCCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)O)c1ccccc1
InChIKey: BTNFFZXSBQBCJY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 470.62, ALogP 6.09, HBA 5, HBD 1, PSA 71.25, QED 0.3
Compound (SMILES): Cc1cn(Cc2ccccc2COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: MWBNZLRIOLFURT-UHFFFAOYSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory activity against HSV-1 Thymidine kinase in OST-TK-/HSV-1 TK+ cell line in combination with gancicclovir
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.59, ALogP 5.4, HBA 4, HBD 1, PSA 64.09, QED 0.3
Compound (SMILES): CC#CC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: UUCSGILLVJJEAR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional potency (EC50) at Human estrogen receptor alpha
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 252.31, ALogP 3.45, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): CC(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: CBQJSKKFNMDLON-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 207.23, ALogP 0.82, HBA 2, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): CC(C)NC(=O)OCCCc1c[nH]cn1.O.O=CC(=O)/C(O)=C/O
InChIKey: SZQMVLPRBYCBBR-XOLITGDFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against histamine H3 receptor from synaptosomes of rat cerebral cortex
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 327.34
Compound (SMILES): OC(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccsc1
InChIKey: MDAQRCAZAXMXKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 336.89, ALogP 3.65, HBA 4, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): CC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)C1
InChIKey: RZSNHFKVCKTXTG-DDKACPBQSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR32 human neuroblastoma cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 588.84, ALogP 7.03, HBA 4, HBD 1, PSA 65.12, QED 0.29
Compound (SMILES): O=CNC(Cc1ccccc1)C(=O)O
InChIKey: NSTPXGARCQOSAU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 193.2, ALogP 0.43, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2ccccc2)CC1
InChIKey: HSQVZFKXMAGWDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 324.42, ALogP 3.09, HBA 4, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2cccc3ccccc23)c2cccs2)CC1
InChIKey: MTHGYQOEWSGLNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 458.63, ALogP 6.24, HBA 5, HBD 0, PSA 24.94, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2cccc3ccccc23)c2ccsc2)CC1
InChIKey: FCNUZSYKUANYNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 458.63, ALogP 6.24, HBA 5, HBD 0, PSA 24.94, QED 0.31
Compound (SMILES): O=c1ccc(CCC2CCCCC2)c(Cl)o1
InChIKey: PEZSJIURMXBBJF-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P19835
Assay: Inhibition of the Pancreatic Cholesterol Esterase from porcine
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 240.73, ALogP 3.81, HBA 2, HBD 0, PSA 30.21, QED 0.8
Compound (SMILES): Cc1cn(C/C=C\COC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIKey: BHBWPKZQOWJAGH-WAYWQWQTSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory effect against phosphorylation of [methyl-3H]dThd by Thymidine Kinase 2 (TK-2)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 300.31, ALogP 1.26, HBA 5, HBD 1, PSA 81.16, QED 0.67
Compound (SMILES): COc1cc2cc3ncc(C#N)c(Nc4ccc(Cl)cc4Cl)c3cc2cc1OC
InChIKey: ARYSVFZAJYNRRS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 424.29, ALogP 6.33, HBA 5, HBD 1, PSA 67.17, QED 0.39
Compound (SMILES): COc1ccc(C(=O)c2cc(C(=O)c3ccc(OC)cc3)n(CC(=O)O)c2)cc1
InChIKey: OOZHFYDENDULFV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase enzyme
Measurement: IC50 = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 393.4, ALogP 3.05, HBA 6, HBD 1, PSA 94.83, QED 0.59
Compound (SMILES): CN(CCc1ccccc1)C(=O)CC1=CC=C(OCc2ccccc2)CC1
InChIKey: JOFAKRKBLPBAQO-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonistic activity in human polymorphonuclear (PMN) LTB4 receptor
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 361.49, ALogP 4.9, HBA 2, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): CCOCn1c(Sc2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=S
InChIKey: OQZISUZIYBKHTQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 350.51, ALogP 4.23, HBA 5, HBD 1, PSA 47.02, QED 0.63
Compound (SMILES): CCc1c(Sc2ccccc2)n(COC2CCCCC2)c(=O)[nH]c1=O
InChIKey: DBMJTBUJNVLYTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.48, ALogP 3.56, HBA 5, HBD 1, PSA 64.09, QED 0.8
Compound (SMILES): CCCN(C)[C@@H]1Cc2ccc(O)cc2[C@H]1c1ccccc1
InChIKey: JSEXLEGBBZMMOQ-RTBURBONSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at Dopamine receptor D1 in rat neostriatum by [3H]-SCH- 23390 displacement.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 281.4, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCNCC1
InChIKey: DKEOOZAUGZAKKX-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR32 human neuroblastoma cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 350.51, ALogP 4.79, HBA 3, HBD 1, PSA 24.5, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2cccs2)CC1
InChIKey: YCYJELCQDPWXRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 332.47, ALogP 3, HBA 5, HBD 1, PSA 35.94, QED 0.88
Compound (SMILES): O=C(CCN1CCN(c2ccccc2O)CC1)c1csc2ccccc12
InChIKey: CNPYMPYNOIVAMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 366.49, ALogP 4, HBA 5, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): OC(CCN1CCN(c2ccc(Cl)cc2)CC1)c1csc2ccccc12
InChIKey: BOOBJEJRGOYHJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.95, ALogP 4.8, HBA 4, HBD 1, PSA 26.71, QED 0.68
Compound (SMILES): O=c1oc(Cl)ccc1C1CCCC1
InChIKey: DBYJWOQNYZUQTM-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P19835
Assay: Inhibition of the Pancreatic Cholesterol Esterase from porcine
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 198.65, ALogP 2.95, HBA 2, HBD 0, PSA 30.21, QED 0.69
Compound (SMILES): O=c1oc(Cl)ccc1CCCCC1CCCCC1
InChIKey: BPNGXDWQCMEKBW-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P19835
Assay: Inhibition of the Pancreatic Cholesterol Esterase from porcine
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 268.78, ALogP 4.59, HBA 2, HBD 0, PSA 30.21, QED 0.73
Compound (SMILES): O=c1oc(Cl)ccc1CCCC1CCCCC1
InChIKey: KIDVWGSJRZRWEU-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P19835
Assay: Inhibition of the Pancreatic Cholesterol Esterase from porcine
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 254.76, ALogP 4.2, HBA 2, HBD 0, PSA 30.21, QED 0.81
Compound (SMILES): CCN(CC)c1cc(C)nc2ncnn12
InChIKey: GSNOZLZNQMLSKJ-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 205.26, ALogP 1.28, HBA 5, HBD 0, PSA 46.32, QED 0.76
Compound (SMILES): CCOC(=O)CCCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1
InChIKey: IWMWCYCUYYCNOQ-LICLKQGHSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 400.38, ALogP 3.14, HBA 8, HBD 3, PSA 122.52, QED 0.28