lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc2nc(O)c(O)nc2c([N+](=O)[O-])c1CC
InChIKey: DSMPVPUNARWELA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 263.25, ALogP 2.07, HBA 6, HBD 2, PSA 109.38, QED 0.65
Compound (SMILES): Cc1cc2nc(O)c(O)nc2c([N+](=O)[O-])c1C
InChIKey: CYJRVSOLVYLORV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 235.2, ALogP 1.57, HBA 6, HBD 2, PSA 109.38, QED 0.57
Compound (SMILES): Cc1cc2nc(O)c(O)nc2cc1Cl
InChIKey: OPVQMZQNZMVWHA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 210.62, ALogP 2, HBA 4, HBD 2, PSA 66.24, QED 0.7
Compound (SMILES): COC(=O)C(O)[C@H](CCCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UQHRQHVRCBITMQ-KWOGMROXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin when incubated with the compound for 3 min
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 476.58, ALogP -0.99, HBA 7, HBD 5, PSA 186.36, QED 0.11
Compound (SMILES): Oc1nc2c(F)c(F)c(F)c(F)c2nc1O
InChIKey: WFTLZGPAIOZPTP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- DCKA binding to NMDA receptor of rat brain membranes
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 234.11, ALogP 1.6, HBA 4, HBD 2, PSA 66.24, QED 0.41
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2ccc(Cl)c(Cl)c21
InChIKey: SUTFBUFCLSOFQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.17, ALogP 3.98, HBA 2, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): NCCc1ccc(O)c(O)c1F
InChIKey: SBSPPLWHVUCFSB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding of [3H]dihydroalprenolol to beta-1 adrenergic receptor of rat cerebral cortical membranes
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 171.17, ALogP 0.74, HBA 3, HBD 3, PSA 66.48, QED 0.57
Compound (SMILES): CCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: ZOJVMHFJCLWBEW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 365.51, ALogP 5.43, HBA 4, HBD 1, PSA 56.79, QED 0.5
Compound (SMILES): CC(CCc1ccccc1)NC(=O)C(C#N)C(C)(C)C
InChIKey: QPLWPYRSFCLKPQ-UHFFFAOYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 272.39, ALogP 3.31, HBA 2, HBD 1, PSA 52.89, QED 0.89
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1cccnc1)c1ccccc1CO2
InChIKey: WRJNCTCXXBJSPT-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 456.55, ALogP 3.47, HBA 6, HBD 2, PSA 105.59, QED 0.52
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3cc4ccccc4cn3)C[C@H]2Cc2ccccc2)c1
InChIKey: PGMFRRGJAYYKKA-MFMCTBQISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 463.63, ALogP 5.86, HBA 3, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): CSc1ccc2c(c1Cl)CCN2C(=O)Nc1cccnc1
InChIKey: KBIGCTQWHDNTLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.82, ALogP 4.05, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)C(C#N)C(C)(C)C)[C@@H](Oc1ccccc1C#N)c1ccccc1
InChIKey: VMJXEHMUZRVZCG-SVAIFQIPSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of scytalone dehydratase purified from Magnaporthe grisea
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 375.47, ALogP 4.37, HBA 4, HBD 1, PSA 85.91, QED 0.81
Compound (SMILES): COC(=O)c1cc2c(cc1Cl)N(C(=O)Nc1cccnc1)CC2
InChIKey: ZYAVZXUEXDSCMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 331.76, ALogP 3.12, HBA 4, HBD 1, PSA 71.53, QED 0.86
Compound (SMILES): CC(C)Oc1cc2c(cc1Cl)N(C(=O)Nc1cccnc1)CC2
InChIKey: NBZBBVVAKCCMHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 331.8, ALogP 4.12, HBA 3, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2ccc(C(F)(F)F)nc12
InChIKey: HBRLPTMZNRCNBL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.19, ALogP 5.22, HBA 4, HBD 1, PSA 64.11, QED 0.64
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C\Cc1cccnc1)c1ccccc1CO2
InChIKey: XVVJIPXFEVFWKZ-OCKHKDLRSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against TXA2 synthase in bovine platelet microsome
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 343.38, ALogP 4.35, HBA 3, HBD 1, PSA 59.42, QED 0.77
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccoc2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: GPOMUXNJWQZMTB-VAVYLYDRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 550.68, ALogP 2.92, HBA 7, HBD 2, PSA 104.12, QED 0.35
Compound (SMILES): CC(C)C(C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(F)ccc1C#N)c1ccccc1
InChIKey: CVLMLQAJUKLHIW-RGWUMTFWSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of scytalone dehydratase purified from Magnaporthe grisea
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 379.44, ALogP 4.12, HBA 4, HBD 1, PSA 85.91, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc2c(c1Cl)CCN2C(=O)Nc1cccnc1
InChIKey: KGFDFBKKNJTMJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 329.83, ALogP 4.63, HBA 2, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc(-c3ccccc3)ccc21
InChIKey: YSGSQACIWFDMAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.38, ALogP 4.34, HBA 2, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): CCOc1cc2c(cc1Cl)N(C(=O)Nc1cccnc1)CC2
InChIKey: MBRDIINAXPZGKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.78, ALogP 3.73, HBA 3, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): CCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: TUMYYKFYRFQEGD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 351.49, ALogP 5.04, HBA 4, HBD 1, PSA 56.79, QED 0.57
Compound (SMILES): CCCCCCCC/C=C/CCCCCCC(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: DPVRTNOUGJYZGP-BUHFOSPRSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 461.69, ALogP 7.93, HBA 4, HBD 1, PSA 56.79, QED 0.17
Compound (SMILES): NC[C@@H](O)c1ccc(O)c(O)c1F
InChIKey: FOTRTWXNJQSQJS-ZCFIWIBFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding of [3H]dihydroalprenolol to beta-1 adrenergic receptor of rat cerebral cortical membranes
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1C1OC(CO)C(O)C(O)C1O
InChIKey: YQUUXCMYRDQFPL-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Topoisomerase I activity for single-strand breaks in the DNA substrate
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 523.45, ALogP 1.56, HBA 8, HBD 6, PSA 157.04, QED 0.19
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@H](OCCC2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)C[C@H]1C(=O)O
InChIKey: KUIRFKJYGKNZSG-NZZWGJHTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme(ACE) in rabbit lung
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 688.18, ALogP 0.54, HBA 10, HBD 6, PSA 234.53, QED 0.17
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](/C=C/[C@H](C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)C(C)C
InChIKey: VVSVCNSGIKVYKQ-DIDDYNHCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 426.55, ALogP 2.08, HBA 6, HBD 2, PSA 110.8, QED 0.39
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](/C=C/[C@@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)Cc1ccccc1)C(C)C
InChIKey: XWLLMEYZHXBHGU-WDMUWORWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 502.65, ALogP 3.3, HBA 6, HBD 2, PSA 110.8, QED 0.32
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc3c(s2)CCCC3)c1
InChIKey: UWSDSISJARUVFA-ZUMFDBBVSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 561.81, ALogP 8.08, HBA 5, HBD 2, PSA 70.42, QED 0.23
Compound (SMILES): COC(=O)[C@@H](O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
InChIKey: PWXNZLBAEBLWJI-XWSJACJDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin when incubated with the compound for 3 min in batch 1
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 434.54, ALogP -0.3, HBA 7, HBD 4, PSA 147.98, QED 0.28
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCCCN=C(N)N)c1
InChIKey: OUCRPRKXSOMAHO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 376.48, ALogP 2.23, HBA 4, HBD 3, PSA 119.8, QED 0.35
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1cc(C(=O)OC)ccc1OC
InChIKey: LDIKKAWQXFKCRX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 391.55, ALogP 5.98, HBA 4, HBD 1, PSA 64.63, QED 0.33
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)cccc1C
InChIKey: HVJRZYYYBUJSGK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 331.54, ALogP 6.8, HBA 1, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1ccc(C)c(C)c1
InChIKey: NWSFNUHQVAFNKQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 331.54, ALogP 6.8, HBA 1, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): O=C(CN1C(=O)[C@@H](CC(=O)NC2CCCCC2)S[C@@H]1c1ccc(Cl)cc1Cl)NCCCN1CCOCC1
InChIKey: SCOQFSTUEPROGA-ATIYNZHBSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 571.57, ALogP 3.61, HBA 6, HBD 2, PSA 90.98, QED 0.42
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccc(CC(=O)OCC)c(C)c1
InChIKey: NINYUKXZIPQHAO-OUKQBFOZSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 457.7, ALogP 8.08, HBA 3, HBD 1, PSA 55.4, QED 0.13
Compound (SMILES): Cc1ccc2c(c1)CCN2C(=O)Nc1cccnc1
InChIKey: UBANFLDYTKBOJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 253.31, ALogP 2.98, HBA 2, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): CC(C)C(C#N)C(=O)N[C@H](C)[C@@H](Oc1ccccc1C#N)c1ccccc1
InChIKey: ZRYYIACSVAQMED-SVAIFQIPSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of scytalone dehydratase purified from Magnaporthe grisea
Measurement: Ki = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 361.45, ALogP 3.98, HBA 4, HBD 1, PSA 85.91, QED 0.81
Compound (SMILES): CCCCCCCC/C=C/CCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: JVHZATULXRDDQU-CCEZHUSRSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 475.71, ALogP 8.32, HBA 4, HBD 1, PSA 56.79, QED 0.16
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIKey: UOUUJNROMKRNMK-MDZDMXLPSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 460.92, ALogP 9.62, HBA 1, HBD 1, PSA 29.1, QED 0.19
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(C)cc(C)cc1C
InChIKey: GHJRWTPGZUEMMK-OUKQBFOZSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 399.66, ALogP 8.59, HBA 1, HBD 1, PSA 29.1, QED 0.22
Compound (SMILES): CC(C)c1nc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)sc1Cl
InChIKey: FFDNDCRPDFIUAG-YZGDDWERSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 584.25, ALogP 8.98, HBA 5, HBD 2, PSA 70.42, QED 0.21
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(F)cc(F)cc1F
InChIKey: SGUDXPRVXINQKR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 357.46, ALogP 6.6, HBA 1, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2cccc(OCCOc3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)c2)O[C@@H]1c1ccccc1O
InChIKey: CWZVFQXDXGCPRH-FGGTWOPZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 707.82, ALogP 8.54, HBA 8, HBD 3, PSA 144.64, QED 0.06
Compound (SMILES): CC(C)(CCCCCc1ccc(/C(=C\CCCCC(=O)O)c2cccnc2)cc1)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2ccccc2O)O1
InChIKey: KSRFOXWRYZUTHM-IPYATEKESA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 683.89, ALogP 9.53, HBA 6, HBD 3, PSA 126.18, QED 0.08
Compound (SMILES): Cc1ccnc(NCC(O)CON=C(C2CC2)C2CC2)c1
InChIKey: FZXIMNBELHTUKV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.38, ALogP 2.36, HBA 5, HBD 2, PSA 66.74, QED 0.57
Compound (SMILES): OC(CNc1ccncc1)CON=C(C1CC1)C1CC1
InChIKey: LAYHIVACOPNUOL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.35, ALogP 2.05, HBA 5, HBD 2, PSA 66.74, QED 0.56
Compound (SMILES): OC(CNc1ccc(C(F)(F)F)cc1)CON=C(C1CC1)C1CC1
InChIKey: ATQWRWLPKWOPMP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.36, ALogP 3.67, HBA 4, HBD 2, PSA 53.85, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(NCC(O)CON=C(C2CC2)C2CC2)cc1
InChIKey: YDNOFAGFCRMODD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 2.83, HBA 6, HBD 2, PSA 80.15, QED 0.39
Compound (SMILES): O=Nc1c(O)nc2ccccc2c1O
InChIKey: QOWGKOOAVPYSPT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- DCKA binding to NMDA receptor of rat brain membranes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 190.16, ALogP 2.04, HBA 5, HBD 2, PSA 82.78, QED 0.67
Compound (SMILES): O=Nc1c(O)nc2c(Cl)cccc2c1O
InChIKey: NEBXKPRGJIMCCZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- DCKA binding to NMDA receptor of rat brain membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.6, ALogP 2.7, HBA 5, HBD 2, PSA 82.78, QED 0.73
Compound (SMILES): O=Nc1c(O)nc2cc(Cl)ccc2c1O
InChIKey: ZVAMPVLFGMSEGN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- DCKA binding to NMDA receptor of rat brain membranes
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 224.6, ALogP 2.7, HBA 5, HBD 2, PSA 82.78, QED 0.73
Compound (SMILES): C[C@@H](COc1cc(F)ccc1F)NC(=O)[C@H](C#N)C(C)(C)C
InChIKey: QBSPHETXHGBDOW-JQWIXIFHSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 310.34, ALogP 3.03, HBA 3, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CC1CN(C3)C2
InChIKey: LBXVOPLYLDLZEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Compound was evaluated for the agonistic activity towards 5-hydroxytryptamine 4 receptor using the rat tunica muscularis mucosae (TMM) esophagus strip assay
Measurement: EC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 335.83, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1cccc(C)c1[N+](=O)[O-]
InChIKey: RHNJCZVCYKTOCZ-ZHACJKMWSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 416.61, ALogP 7.88, HBA 3, HBD 1, PSA 72.24, QED 0.12
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc(C(F)(F)F)ccc21
InChIKey: JDEDDUYWHVGXBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.27, ALogP 3.7, HBA 2, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): CCC(C#N)C(=O)N[C@H](C)COc1cc(F)ccc1F
InChIKey: QDWPHIQUKRUYGV-YHMJZVADSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of scytalone dehydratase purified from Magnaporthe grisea
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 282.29, ALogP 2.4, HBA 3, HBD 1, PSA 62.12, QED 0.87
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(C)cccc1OCC
InChIKey: JHUDGJLJDDGIQV-OUKQBFOZSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 415.66, ALogP 8.37, HBA 2, HBD 1, PSA 38.33, QED 0.19
Compound (SMILES): COc1ccc(-c2csc(/C=C/c3cccc([C@@H](CCc4ccccc4C(C)(C)O)SCC4(CC(=O)O)CC4)c3)n2)cc1
InChIKey: ABUORUUTGDPPSU-CFGRSBKHSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 613.85, ALogP 8.88, HBA 6, HBD 2, PSA 79.65, QED 0.15
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc(-c3ccc(F)cc3)cs2)c1
InChIKey: WUVJSEREYUFVKJ-ZBJMMJAPSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 601.81, ALogP 9.01, HBA 5, HBD 2, PSA 70.42, QED 0.16
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)cc(C)cc1C
InChIKey: MIBMWYBCNCBNKF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 345.57, ALogP 7.11, HBA 1, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCCCCCCOC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: OWEVFHDZQFKJLN-ZRTHHSRSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]mazindol binding to dopamine transporter (DAT) in rat synaptosomes
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 617.66, ALogP 7.19, HBA 6, HBD 0, PSA 59.08, QED 0.18
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCCCCCCCCNC(=O)[C@@H]2CN(C)CC[C@H]2c2ccc(Cl)cc2)C1
InChIKey: HEABXBKCOZEPLO-GASGPIRDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of DA into the nerve endings of rat synaptosomes using [3H]DA as a radioligand
Measurement: Ki = 3184 nM (pChEMBL 5.5)
Descriptors: MW 615.69, ALogP 6.34, HBA 4, HBD 2, PSA 64.68, QED 0.26
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)c(C)cn2N(CCC)c1ccncc1F
InChIKey: PEQCQYWCZXAUJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Compound was evaluated in vitro in rats for the inhibition of brain (striatal) acetylcholinesterase (AChEI) using acetylthiocholine as substrate; 21-88
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 440.56, ALogP 6.22, HBA 5, HBD 1, PSA 59.39, QED 0.36
Compound (SMILES): CC(C)(CCCCOc1ccc(/C(=C\CCCCC(=O)O)c2cccnc2)cc1)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2ccccc2O)O1
InChIKey: ITAHOABBCLVCGE-FLJLBPKESA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 685.86, ALogP 8.98, HBA 7, HBD 3, PSA 135.41, QED 0.08
Compound (SMILES): O=C(C[C@H]1S[C@@H](c2ccc(Cl)cc2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: KXJBQCVXYDWADS-JOMNFKBKSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 ~ 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 595.17, ALogP 3.98, HBA 6, HBD 2, PSA 90.98, QED 0.33
Compound (SMILES): CCCN(c1ccncc1F)n1cc(C)c2cc(OC(=O)NC)ccc21
InChIKey: SDDAWVZASDNIOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Compound was evaluated in vitro in rats for the inhibition of brain (striatal) acetylcholinesterase (AChEI) using acetylthiocholine as substrate; 0.024-0.14
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 356.4, ALogP 3.88, HBA 5, HBD 1, PSA 59.39, QED 0.75
Compound (SMILES): O=c1[nH]c2cc(Cl)c(Cl)c([N+](=O)[O-])c2[nH]c1=O
InChIKey: CHFSOFHQIZKQCR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 276.04, ALogP 1.43, HBA 4, HBD 2, PSA 108.86, QED 0.47
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1cccc2c1CCCC2
InChIKey: XSAMDXMNTUGMND-MDZDMXLPSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 411.67, ALogP 8.54, HBA 1, HBD 1, PSA 29.1, QED 0.21
Compound (SMILES): C[C@H](COc1cccc(F)c1F)NC(=O)[C@@H](C#N)C(C)(C)C
InChIKey: NMSVRLHWTREVBG-GHMZBOCLSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 310.34, ALogP 3.03, HBA 3, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): CC(COc1ccccc1F)NC(=O)C(C#N)C(C)(C)C
InChIKey: OWBOTHLJLVKRNW-UHFFFAOYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 292.35, ALogP 2.9, HBA 3, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): CC(COc1cccc(F)c1)NC(=O)[C@@H](C#N)C(C)(C)C
InChIKey: UFAYYMNIGDXDIT-SBXXRYSUSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 292.35, ALogP 2.9, HBA 3, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): CNC[C@H](O)c1cc(O)c(O)cc1F
InChIKey: DKBXREAGJFVVAP-VIFPVBQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding of [3H]dihydroalprenolol to beta-1 adrenergic receptor of rat cerebral cortical membranes
Measurement: Ki ~ 100000 nM (pChEMBL 4)
Descriptors: MW 201.2, ALogP 0.49, HBA 4, HBD 4, PSA 72.72, QED 0.54
Compound (SMILES): CCC(C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(Br)ccc1C#N)c1ccccc1
InChIKey: KOODIWNQVVSVBP-GMOTXPODSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of scytalone dehydratase purified from Magnaporthe grisea
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 426.31, ALogP 4.5, HBA 4, HBD 1, PSA 85.91, QED 0.71
Compound (SMILES): CCC1(C(=O)N[C@H](C)c2ccc(Cl)cc2)C(C)C1(Cl)Cl
InChIKey: RXDMAYSSBPYBFW-NAUIOFCNSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of scytalone dehydratase purified from Magnaporthe grisea
Measurement: Ki = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 334.67, ALogP 4.74, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(C)cccc1OC
InChIKey: XMZCDDBYDDSWML-VAWYXSNFSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.64, ALogP 7.98, HBA 2, HBD 1, PSA 38.33, QED 0.21
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc3ccccc3s2)c1
InChIKey: VFWFVRBPVOFIKB-ZUMFDBBVSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 557.78, ALogP 8.36, HBA 5, HBD 2, PSA 70.42, QED 0.18
Compound (SMILES): OC(CNc1ccccn1)CON=C(C1CC1)C1CC1
InChIKey: DJGNUIYWRRODTA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.35, ALogP 2.05, HBA 5, HBD 2, PSA 66.74, QED 0.56
Compound (SMILES): Cc1ccc2c(c1I)CCN2C(=O)Nc1cccnc1
InChIKey: IFMKJNSSPPAQOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.2, ALogP 3.59, HBA 2, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): CN1CCN(CCCNC(=O)CN2C(=O)[C@@H](CC(=O)NCc3cccc4ccccc34)S[C@@H]2c2ccc(Cl)cc2Cl)CC1
InChIKey: VWEAEMNGRKAWKR-AKGWNBJDSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 642.65, ALogP 4.55, HBA 6, HBD 2, PSA 84.99, QED 0.3
Compound (SMILES): O=Nc1c(O)nc2ccc(Cl)cc2c1O
InChIKey: LMRJEZVGVIPOMS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- DCKA binding to NMDA receptor of rat brain membranes
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 224.6, ALogP 2.7, HBA 5, HBD 2, PSA 82.78, QED 0.73
Compound (SMILES): C[C@H](COc1cccc(F)c1)NC(=O)[C@@H](C#N)C(C)(C)C
InChIKey: UFAYYMNIGDXDIT-BXUZGUMPSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 292.35, ALogP 2.9, HBA 3, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): C[C@H](COc1ccccc1)NC(=O)c1cc(F)ccc1O
InChIKey: VYQNWAAYPPPNHM-LLVKDONJSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 289.31, ALogP 2.73, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): CNCC(O)c1ccc(O)c(O)c1F
InChIKey: HGZKLMFEVVYGMO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against alpha-1 adrenergic receptor in guinea pig cerebral cortical membranes by displacement of [3H]- WB-4101
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 201.2, ALogP 0.49, HBA 4, HBD 4, PSA 72.72, QED 0.54
Compound (SMILES): CNC[C@@H](O)c1ccc(O)c(O)c1F
InChIKey: HGZKLMFEVVYGMO-SSDOTTSWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding of [3H]dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral cortical membranes
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 201.2, ALogP 0.49, HBA 4, HBD 4, PSA 72.72, QED 0.54
Compound (SMILES): CNC[C@H](O)c1ccc(O)c(O)c1F
InChIKey: HGZKLMFEVVYGMO-ZETCQYMHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding of [3H]dihydroalprenolol to beta-1 adrenergic receptor of rat cerebral cortical membranes
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 201.2, ALogP 0.49, HBA 4, HBD 4, PSA 72.72, QED 0.54
Compound (SMILES): CC[C@]1(C(=O)NC(C)CCc2ccccc2)C(C)C1(Cl)Cl
InChIKey: GRWWSKXCVNWJJF-SEEARECTSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 328.28, ALogP 4.34, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): Cc1cccc(NCC(O)CON=C(C2CC2)C2CC2)c1
InChIKey: JMHIJHUNGQUPOA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 2.96, HBA 4, HBD 2, PSA 53.85, QED 0.57
Compound (SMILES): Cc1ccc(NCC(O)CON=C(C2CC2)C2CC2)nc1
InChIKey: PFVWZGCVLFKNET-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.38, ALogP 2.36, HBA 5, HBD 2, PSA 66.74, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
InChIKey: JBMKAUGHUNFTOL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 295.73, ALogP -0.06, HBA 5, HBD 2, PSA 118.69, QED 0.75
Compound (SMILES): C[C@H](Nc1ncnc2cc(F)c(F)cc12)C(c1ccccc1)c1ccccc1
InChIKey: WVGZKPGUHOZIJQ-HNNXBMFYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of scytalone dehydratase purified from Magnaporthe grisea
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 375.42, ALogP 5.54, HBA 3, HBD 1, PSA 37.81, QED 0.5
Compound (SMILES): CCC(C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1
InChIKey: NIECKCGTAOLGLB-GMOTXPODSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of scytalone dehydratase purified from Magnaporthe grisea
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 381.86, ALogP 4.39, HBA 4, HBD 1, PSA 85.91, QED 0.77
Compound (SMILES): C[C@H](COc1cc(F)ccc1F)NC(=O)C(C#N)C1CC1
InChIKey: CXZBIXXPAQKCAA-PKEIRNPWSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of scytalone dehydratase purified from Magnaporthe grisea
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 294.3, ALogP 2.4, HBA 3, HBD 1, PSA 62.12, QED 0.88
Compound (SMILES): NC[C@H](O)c1ccc(O)c(O)c1F
InChIKey: FOTRTWXNJQSQJS-LURJTMIESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1B receptor expressed in CHO cell membrane
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): Cc1ccc2c(c1Br)CCN2C(=O)Nc1cccnc1
InChIKey: NLNBNROVVZQUSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 332.2, ALogP 3.75, HBA 2, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(CCCNS(=O)(=O)c2ccc(Cl)cc2)cc1CCc1cccnc1
InChIKey: FOQIRTDUWHKNCT-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory concentration against thromboxane synthase enzyme from human microsomal platelet preparation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 487.02, ALogP 4.45, HBA 4, HBD 2, PSA 96.36, QED 0.37
Compound (SMILES): O=C(O)CCc1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)c(CCc2cccnc2)c1
InChIKey: INTZBICSAWGVSQ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory concentration against thromboxane synthase enzyme from human microsomal platelet preparation
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 458.97, ALogP 4.02, HBA 4, HBD 2, PSA 96.36, QED 0.48
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: KXJBQCVXYDWADS-DLFZDVPBSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 595.17, ALogP 3.98, HBA 6, HBD 2, PSA 90.98, QED 0.33
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(F)cc2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: FSMYJEPNVWSJIB-DLFZDVPBSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 578.71, ALogP 3.47, HBA 6, HBD 2, PSA 90.98, QED 0.34
Compound (SMILES): CC(=O)OCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIKey: UDCKYZWYMWECQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 401.46, ALogP 4.06, HBA 5, HBD 0, PSA 65.37, QED 0.61
Compound (SMILES): Cc1c(Cl)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: KNSJGVMOBINZFT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.84, ALogP 4.65, HBA 3, HBD 0, PSA 39.07, QED 0.68
Compound (SMILES): Cc1c(Br)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: YAGVGZRCFDSMDV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.29, ALogP 4.76, HBA 3, HBD 0, PSA 39.07, QED 0.63
Compound (SMILES): Cc1cc2c(cc1Cl)CCN2C(=O)Nc1cccnc1
InChIKey: XNRDHEFXDKDCMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 287.75, ALogP 3.64, HBA 2, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccc(C)cc1C(=O)OC
InChIKey: JQPDIBOYTWYIHW-VAWYXSNFSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 429.65, ALogP 7.76, HBA 3, HBD 1, PSA 55.4, QED 0.16
Compound (SMILES): CC[C@]1(C(=O)NCCCc2ccccc2)C(C)C1(Cl)Cl
InChIKey: VRBLYARLVZCPBC-WPZCJLIBSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 314.26, ALogP 3.96, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): OC(CNc1ccccc1)CON=C(C1CC1)C1CC1
InChIKey: GSIGPJDONPHBRD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.36, ALogP 2.65, HBA 4, HBD 2, PSA 53.85, QED 0.57
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C(c2ccc(Cl)c(S(N)(=O)=O)c2)SC[C@H]1C(=O)O
InChIKey: YPEJAWXHXQODRG-JPNFTNKFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE) in rabbit lung
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 556.06, ALogP 2.08, HBA 7, HBD 4, PSA 167.1, QED 0.34
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc(C3CCCC3)cs2)c1
InChIKey: NQZKBKBKFQKUAI-QZOFMVIASA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 575.84, ALogP 8.86, HBA 5, HBD 2, PSA 70.42, QED 0.21
Compound (SMILES): CNC[C@@H](O)c1ccc(O)c(O)c1
InChIKey: UCTWMZQNUQWSLP-SECBINFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding of [3H]dihydroalprenolol to beta-1 adrenergic receptor of rat cerebral cortical membranes
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2c1ccc(Cl)c2Cl
InChIKey: ZDDXCYKFUQNTQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 308.17, ALogP 3.98, HBA 2, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2ccccc21
InChIKey: ODXHNGJYIWHPAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 239.28, ALogP 2.68, HBA 2, HBD 1, PSA 45.23, QED 0.83