lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NNc1ccc(S(N)(=O)=O)cc1
InChIKey: NBJSNAGTUCWQRO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) using histone H1 as substrate by scintillation counting method
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 187.22, ALogP -0.38, HBA 4, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from recombinant rat alpha-4-beta-4 nAChr in HEK293 cell line
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
InChIKey: AFSDNFLWKVMVRB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/CyclinD1 expressed in Sf9 cells using RB-CTF as substrate after 80 mins by scintillation counting
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 302.19, ALogP 1.31, HBA 8, HBD 4, PSA 141.34, QED 0.22
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DSXXEELGXBCYNQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged human CDK9/CycT1 incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 457.56, ALogP 3.72, HBA 6, HBD 3, PSA 105.9, QED 0.18
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from recombinant rat alpha-3-beta-4 nAChr in HEK293 cell line
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C)nccc12
InChIKey: BXNJHAXVSOCGBA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cell using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate and [gamma33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 212.25, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from recombinant rat alpha-3-beta-4 nAChr in HEK293 cell line
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C)nccc12
InChIKey: BXNJHAXVSOCGBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human recombinant CDK7/cyclin H expressed in insect cell using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate and [gamma33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.25, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Positive allosteric modulation of rat recombinant GABAA alpha1beta3alpha1-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha1-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
InChIKey: OFBIFZUFASYYRE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human GABAA alpha3beta2gamma2 expressed in thymidine kinase-deficient L cells
Measurement: Kd = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 303.29, ALogP 1.77, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3gamma2 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha-1-beta-gamma-delta expressed in HEK 293 cells using [3H]alpha-bungarotoxin
Measurement: Ki = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
InChIKey: AFSDNFLWKVMVRB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/CyclinA expressed in Sf9 cells using histone H1 as substrate after 80 mins by scintillation counting
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 302.19, ALogP 1.31, HBA 8, HBD 4, PSA 141.34, QED 0.22
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha1-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha-1-beta-gamma-delta expressed in HEK 293 cells using [3H]alpha-bungarotoxin
Measurement: Ki = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): COc1ccc2c(Cc3ccc(Cl)cc3)cc(CC(=O)O)cc2c1
InChIKey: MEXZUEHOTWFTEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 340.81, ALogP 4.72, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): Cn1cnc2c(N(CCO)CCNCCO)nc(NCC(N)=O)nc21
InChIKey: RZOCBBRTKZOUHH-UHFFFAOYSA-N
Target: Sulfotransferase 1E1 (SINGLE PROTEIN), Mus musculus
UniProt: P49891
Assay: Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 352.4, ALogP -2.36, HBA 10, HBD 5, PSA 154.45, QED 0.28
Compound (SMILES): CC(=O)O[C@H]1CC2[C@](C)(CC[C@@H]3OC(C)(C)OC[C@@]23C)C2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]21C
InChIKey: OKGONBZDVSTMGC-BYFWDLRKSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 539.63, ALogP 4.41, HBA 9, HBD 1, PSA 117.32, QED 0.55
Compound (SMILES): OCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: YPPYEXHRTUYXEX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.24, ALogP 1.14, HBA 5, HBD 3, PSA 91.26, QED 0.64
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: QNWNZTXXFLDHGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-hydroxytryptamine 2A receptor expressed in CHO-K1 cells.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 628.63, ALogP 3.43, HBA 9, HBD 3, PSA 152.37, QED 0.18
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C)cc1
InChIKey: SCUZRKCVDYLNBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-hydroxytryptamine 2A receptor expressed in CHO-K1 cells.
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 558.66, ALogP 2.84, HBA 8, HBD 3, PSA 143.14, QED 0.22
Compound (SMILES): CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: POLPOQJLVIDPPB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5
Measurement: Ki = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.53, ALogP 4.08, HBA 4, HBD 2, PSA 107.02, QED 0.57
Compound (SMILES): Cc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccc(Cl)cc1)CC3
InChIKey: MCJPCWOSNLXXLG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human Dopamine receptor D4 expressed in CHO K-1 cells in vitro
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 339.82, ALogP 4.31, HBA 3, HBD 0, PSA 33.45, QED 0.65
Compound (SMILES): CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1
InChIKey: MGZUIIZQFFAYHO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5
Measurement: Ki = 3301 nM (pChEMBL 5.480000019073486)
Descriptors: MW 448.52, ALogP 4.06, HBA 4, HBD 1, PSA 94.99, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C(=O)C(Cc1ccncc1)CC2
InChIKey: JXAWXANZSWKBCL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against Aromatase was determined using [1-beta,2beta-3H]testosterone as radioligand
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 267.33, ALogP 3.08, HBA 3, HBD 0, PSA 39.19, QED 0.86
Compound (SMILES): O=C1c2cccc(O)c2CCC1Cc1ccncc1
InChIKey: DAOQXQRTKZYREH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against Aromatase was determined using [1-beta,2beta-3H]testosterone as radioligand
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 253.3, ALogP 2.78, HBA 3, HBD 1, PSA 50.19, QED 0.89
Compound (SMILES): CCN(C)CCc1c(-c2cccc([N+](=O)[O-])c2)[nH]c2ccccc12
InChIKey: NPNPXVGDECLLAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 323.4, ALogP 4.24, HBA 3, HBD 1, PSA 62.17, QED 0.55
Compound (SMILES): CCN(C)CCc1c(-c2cccc(F)c2)[nH]c2ccccc12
InChIKey: VCCRNQWQVWFKOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 296.39, ALogP 4.47, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): O=C1N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)N(c2ccccc2)C(=O)C12CCCC2
InChIKey: VREPSRKNLONPTF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 464.53, ALogP 4.38, HBA 5, HBD 1, PSA 95.08, QED 0.44
Compound (SMILES): C[S+]([O-])c1ccc(-n2nc(-c3ccncc3)c(-c3ccc(F)cc3)c2O)cc1
InChIKey: NHKBJUGZERGSJU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 393.44, ALogP 4.18, HBA 5, HBD 1, PSA 74, QED 0.53
Compound (SMILES): N#Cc1cccc(-c2[nH]c(-c3ccccc3)cc2-c2ccncc2)c1
InChIKey: XSKGHLWBDSIWMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 321.38, ALogP 5.28, HBA 2, HBD 1, PSA 52.47, QED 0.56
Compound (SMILES): O=C1c2ccccc2CCC1Cc1ccncc1
InChIKey: LQEDVMDTNOBJHU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against Aromatase was determined using [1-beta,2beta-3H]testosterone as radioligand
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 237.3, ALogP 3.07, HBA 2, HBD 0, PSA 29.96, QED 0.8
Compound (SMILES): C[C@]12CCC3C(CC[C@]45OC4C(O)=C(C(N)=O)C[C@]35C)C1CC[C@@H]2O
InChIKey: RSGSNGFUKZTCGU-GHYUFDSZSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: Inhibition of HIV-1 nuclear regulatory protein Tat
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 347.46, ALogP 2.43, HBA 4, HBD 3, PSA 96.08, QED 0.63
Compound (SMILES): N=C(S)N1CCC(c2cccc(C(F)(F)F)c2)=N1
InChIKey: WRVJWKMENPNFGN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 273.28, ALogP 2.98, HBA 2, HBD 2, PSA 39.45, QED 0.46
Compound (SMILES): CCN(C)CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: GILFIXAIAPMQCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 296.39, ALogP 4.47, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CCN(C)CCc1c(-c2ccc(C#N)cc2)[nH]c2ccccc12
InChIKey: PNXAJQBRLDGPQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 303.41, ALogP 4.2, HBA 2, HBD 1, PSA 42.82, QED 0.77
Compound (SMILES): O=C1/C(=C/c2ccncc2)CCc2c(O)cccc21
InChIKey: WEFSNVYEWQOKMD-ZRDIBKRKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against Aromatase was determined using [1-beta,2beta-3H]testosterone as radioligand
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 251.29, ALogP 3, HBA 3, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): Cc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccccc1)CC3
InChIKey: JYTBEUORVGHEBI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human Dopamine receptor D4 expressed in CHO K-1 cells in vitro
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 305.38, ALogP 3.66, HBA 3, HBD 0, PSA 33.45, QED 0.68
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccc(Cl)cc1)CC3
InChIKey: LXKHTQRJWHHCDP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human Dopamine receptor D4 expressed in CHO K-1 cells in vitro
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 355.82, ALogP 4.01, HBA 4, HBD 0, PSA 42.68, QED 0.67
Compound (SMILES): Oc1c(-c2ccncc2)c(-c2ccc(F)cc2)nn1-c1ccc(Cl)cc1
InChIKey: AGBMYPAMVNVKQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.8, ALogP 5.1, HBA 4, HBD 1, PSA 50.94, QED 0.55
Compound (SMILES): CCN(C)CCc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c2ccccc12
InChIKey: BKJQLMPFZFHIMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 414.39, ALogP 6.37, HBA 1, HBD 1, PSA 19.03, QED 0.48
Compound (SMILES): CCN(C)CCc1c(-c2cccc(C(F)(F)F)c2)[nH]c2ccccc12
InChIKey: QBUNYKZCKJJRII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 346.4, ALogP 5.35, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccccc3)cc2-c2ccncn2)cc1
InChIKey: WFLMMXFGKGJMIA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 315.35, ALogP 4.94, HBA 2, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2CCN2CCCCC2)cc1
InChIKey: FKIIRAHSARSGPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 304.44, ALogP 4.86, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): Cc1ccc(C(CCN2CCC(c3ccccc3)CC2)CN(C)S(=O)(=O)c2ccccc2)cc1C
InChIKey: HPMMCCQGOMONDB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against specific binding of [125I]-MIP-1 alpha to human CCR5 receptor.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 490.71, ALogP 5.98, HBA 3, HBD 0, PSA 40.62, QED 0.37
Compound (SMILES): CN(CC(CCN1CCC(c2ccccc2)CC1)c1ccc(F)c(F)c1)S(=O)(=O)c1ccccc1
InChIKey: RJQZUKFOHCVBIK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against specific binding of [125I]-MIP-1 alpha to human CCR5 receptor.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 498.64, ALogP 5.64, HBA 3, HBD 0, PSA 40.62, QED 0.38
Compound (SMILES): Cc1cc(C)cc(C(CCN2CCC(c3ccccc3)CC2)CN(C)S(=O)(=O)c2ccccc2)c1
InChIKey: BKTOTQWPSFOSNZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against specific binding of [125I]-MIP-1 alpha to human CCR5 receptor.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 490.71, ALogP 5.98, HBA 3, HBD 0, PSA 40.62, QED 0.37
Compound (SMILES): NC(=O)N/N=C/c1ccc(-c2ccc(Br)cc2)o1
InChIKey: DAYPTSLIYRYYMM-VIZOYTHASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.13, ALogP 2.71, HBA 3, HBD 2, PSA 80.62, QED 0.68
Compound (SMILES): CCN(C)CCc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: SDFKSBYLKADGSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 312.84, ALogP 4.98, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): CCCCC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)C3(CCCC3)C(=O)N2CCCC)cc1
InChIKey: DQYCNENFJTUAFB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 539.7, ALogP 4.8, HBA 5, HBD 1, PSA 103.86, QED 0.41
Compound (SMILES): N#Cc1ccc(-c2[nH]c(-c3ccccc3)cc2-c2ccncc2)cc1
InChIKey: HIJHZQHIPSBZTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 321.38, ALogP 5.28, HBA 2, HBD 1, PSA 52.47, QED 0.56
Compound (SMILES): FC(F)(F)c1ccc(-c2[nH]c(-c3ccccc3)cc2-c2ccncc2)cc1
InChIKey: JTAPVIPBGIDRDE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 364.37, ALogP 6.43, HBA 1, HBD 1, PSA 28.68, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ccccc1)C(C)C
InChIKey: PUDDAFHXDRBDFH-CFZKCAPKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: The compound was tested for its inhibitory activity against IL-1 beta converting enzyme
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 568.63, ALogP 0.93, HBA 7, HBD 6, PSA 191, QED 0.18
Compound (SMILES): COC[C@@H]1CCCN1CCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: YHEZQOSUVDWMEX-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 334.46, ALogP 4.49, HBA 2, HBD 1, PSA 28.26, QED 0.72
Compound (SMILES): CN(C)CCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: OCWQYTKVXQUMNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 264.37, ALogP 3.94, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): O=C1/C(=C/c2ccncc2)CCc2ccc(O)cc21
InChIKey: AAARKAYZOWLPBX-UKTHLTGXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against Aromatase was determined using [1-beta,2beta-3H]testosterone as radioligand
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 251.29, ALogP 3, HBA 3, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1
InChIKey: RTYBAAWMUHJZGT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 511.69, ALogP 4.88, HBA 4, HBD 1, PSA 86.79, QED 0.51
Compound (SMILES): CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C#N)cc1
InChIKey: ZZOGMLKAMCTTAV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 4.67, HBA 3, HBD 0, PSA 64.41, QED 0.66
Compound (SMILES): CCOc1ccc(Cc2ccc(C(C)C(=O)O)c3cc(OC)ccc23)cc1
InChIKey: DKJXXPSZIQEGTO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 364.44, ALogP 5.03, HBA 3, HBD 1, PSA 55.76, QED 0.64
Compound (SMILES): COc1ccc(Cc2ccc(C(C)C(=O)O)c3cc(OC)ccc23)cc1
InChIKey: LRKPIEDFECOPDM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 350.41, ALogP 4.64, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): COc1ccc2c(Cc3ccc(C(C)=O)cc3)ccc(C(C)C(=O)O)c2c1
InChIKey: SJTSWLBTIQXSJZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 362.43, ALogP 4.83, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): CCN(C)CCc1c(-c2cccs2)[nH]c2ccccc12
InChIKey: DMLLNVLIAHWCRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 284.43, ALogP 4.39, HBA 2, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CCN(C)CCc1c(-c2ccco2)[nH]c2ccccc12
InChIKey: CIXYYTIQIAPPSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 268.36, ALogP 3.92, HBA 2, HBD 1, PSA 32.17, QED 0.76
Compound (SMILES): CCN(CC)CCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: PULCEOFVPAHMNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 292.43, ALogP 4.72, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccc(C(F)(F)F)cc1)CC3
InChIKey: APSWOEYPVXOOHK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human Dopamine receptor D4 expressed in CHO K-1 cells in vitro
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 389.37, ALogP 4.38, HBA 4, HBD 0, PSA 42.68, QED 0.62
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]c2-c2ccncc2)cc1
InChIKey: JIQRYIXFQANSEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.81, ALogP 6.2, HBA 1, HBD 1, PSA 28.68, QED 0.47
Compound (SMILES): Fc1ccc(-c2oc(-c3ccc(Cl)cc3)cc2-c2ccncc2)cc1
InChIKey: VFUJKZPVGRYZQX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.79, ALogP 6.47, HBA 2, HBD 0, PSA 26.03, QED 0.42
Compound (SMILES): CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)(C)CC)cc1C(C)(C)CC
InChIKey: JDQNUWQDRYZSEY-VKHHFPQQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]9-cis-RA as radioligand
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 426.64, ALogP 7.84, HBA 2, HBD 1, PSA 46.53, QED 0.29
Compound (SMILES): C[C@H]1CCCCN1CCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: PYPVMGCWFRRKNC-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 318.46, ALogP 5.25, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1cccc(Cl)c1)CC3
InChIKey: MMTKBQGOVDOJAE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human Dopamine receptor D4 expressed in CHO K-1 cells in vitro
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 355.82, ALogP 4.01, HBA 4, HBD 0, PSA 42.68, QED 0.67
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccccc1Cl)CC3
InChIKey: BZWZMTTVCPOVAV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human Dopamine receptor D4 expressed in CHO K-1 cells in vitro
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 355.82, ALogP 4.01, HBA 4, HBD 0, PSA 42.68, QED 0.67
Compound (SMILES): CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: NUGZKSKUYOJVKT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5
Measurement: Ki = 3162 nM (pChEMBL 5.5)
Descriptors: MW 420.51, ALogP 4.5, HBA 3, HBD 1, PSA 77.92, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: AKIUDQXGSMSBFM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 326.4, ALogP 5.42, HBA 2, HBD 1, PSA 37.91, QED 0.54
Compound (SMILES): Clc1ccc(N2CCN(Cc3cccn4nccc34)CC2)cc1
InChIKey: LAQPIGHSUVYYGI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity against dopamine receptor D1 using radioligand [3H]-SCH- 23390
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): COC[C@H]1CCCN1CCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: YHEZQOSUVDWMEX-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 334.46, ALogP 4.49, HBA 2, HBD 1, PSA 28.26, QED 0.72
Compound (SMILES): CN(CC(CCN1CCC(c2ccccc2)CC1)c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: WIBBPDXGCMFKBV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against specific binding of [125I]-MIP-1 alpha to human CCR5 receptor.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 531.55, ALogP 6.67, HBA 3, HBD 0, PSA 40.62, QED 0.31
Compound (SMILES): CO[C@@](C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)(c1ccccc1)C(F)(F)F
InChIKey: UYLHHOUQHGFIQB-DIPNUNPCSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human EP1 receptor.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 684.74, ALogP 7.21, HBA 5, HBD 1, PSA 92.78, QED 0.19
Compound (SMILES): CC(C)(C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)c1ccccc1
InChIKey: ACRISRQBBKJCTH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human EP1 receptor.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 614.77, ALogP 7.08, HBA 4, HBD 1, PSA 83.55, QED 0.21
Compound (SMILES): CC(C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)c1ccccc1
InChIKey: AWTBWGONODQBEZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity at human EP1 receptor.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 600.74, ALogP 6.91, HBA 4, HBD 1, PSA 83.55, QED 0.22
Compound (SMILES): CN(C[C@@H](CCN1CCC(c2ccccc2)CC1)c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIKey: OMIZEPOUBROQPC-AREMUKBSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against specific binding of [125I]-MIP-1 alpha to human CCR5 receptor.
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 480.65, ALogP 5.5, HBA 3, HBD 0, PSA 40.62, QED 0.41
Compound (SMILES): CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: ZNQSQYUMNWAPFH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.58, ALogP 3.45, HBA 4, HBD 1, PSA 100.78, QED 0.65
Compound (SMILES): CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LVYNCTNJHNBWOC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.54, ALogP 3.98, HBA 5, HBD 1, PSA 95.08, QED 0.56
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2CCN2CCCC2)cc1
InChIKey: QGQVKTDTPMQADW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 290.41, ALogP 4.47, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2CCN2CCC2)cc1
InChIKey: HWTZZVWBULWVDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 276.38, ALogP 4.08, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C[C@@H]1CCCCN1CCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: PYPVMGCWFRRKNC-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 318.46, ALogP 5.25, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: CZXLQHSWGIUXTK-RBCXJWPFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 599.58, ALogP 2.38, HBA 6, HBD 4, PSA 150.9, QED 0.17
Compound (SMILES): Cc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccc(F)cc1)CC3
InChIKey: XEJNEGOOYXFKMN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human Dopamine receptor D4 expressed in CHO K-1 cells in vitro
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 323.37, ALogP 3.8, HBA 3, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccc(F)cc1)CC3
InChIKey: PLMJRPLZFUQQCS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human Dopamine receptor D4 expressed in CHO K-1 cells in vitro
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 339.37, ALogP 3.5, HBA 4, HBD 0, PSA 42.68, QED 0.69
Compound (SMILES): Cc1cnccc1-c1cc(-c2ccc([S+](C)[O-])cc2)[nH]c1-c1ccc(F)cc1
InChIKey: SMHQOHVZEZCPJK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 390.48, ALogP 5.6, HBA 2, HBD 1, PSA 51.74, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: ZNZIDJUUECFWDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 344.39, ALogP 5.56, HBA 2, HBD 1, PSA 37.91, QED 0.53
Compound (SMILES): OCc1cnn2cccc(CN3CCN(c4ccc(Cl)cc4)CC3)c12
InChIKey: BLLNREQHFDCHGW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity against dopamine receptor D1 using radioligand [3H]-SCH- 23390
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 356.86, ALogP 2.8, HBA 5, HBD 1, PSA 44.01, QED 0.78
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(CCc1ccccc1)CC3
InChIKey: IAWWLCSYFAOUES-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human Dopamine receptor D4 expressed in CHO K-1 cells in vitro
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 335.4, ALogP 3.4, HBA 4, HBD 0, PSA 42.68, QED 0.69
Compound (SMILES): Fc1ccc(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: CSXBVJCIVUUQNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 332.35, ALogP 5.69, HBA 1, HBD 1, PSA 28.68, QED 0.51
Compound (SMILES): Fc1ccc(-c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: PCKHVSFIAUCJDO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 314.36, ALogP 5.55, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): CCOC(=O)c1cnn2cccc(CN3CCN(c4ccc(Cl)cc4)CC3)c12
InChIKey: HZVQDNHDCAXRJP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity against dopamine receptor D1 using radioligand [3H]-SCH- 23390
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 398.89, ALogP 3.49, HBA 6, HBD 0, PSA 50.08, QED 0.62
Compound (SMILES): Clc1ccc(N2CCN(Cc3ccc4ccnn4c3)CC2)cc1
InChIKey: VQWRIGMLIDJHJV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity against dopamine receptor D1 using radioligand [3H]-SCH- 23390
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): COc1ccc(CN2CCc3c(c(=O)oc4cc(OC)ccc34)C2)cc1
InChIKey: STNPHZVHYQRIIW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human Dopamine receptor D4 expressed in CHO K-1 cells in vitro
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 351.4, ALogP 3.37, HBA 5, HBD 0, PSA 51.91, QED 0.67
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccc(Cl)c(Cl)c1)CC3
InChIKey: CDPWDOLVSDDBEM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human Dopamine receptor D4 expressed in CHO K-1 cells in vitro
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 390.27, ALogP 4.67, HBA 4, HBD 0, PSA 42.68, QED 0.61
Compound (SMILES): c1ccc(-c2cc(-c3ccncc3)c(-c3ccoc3)[nH]2)cc1
InChIKey: LHXSSNYGSRDXTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 286.33, ALogP 5, HBA 2, HBD 1, PSA 41.82, QED 0.58
Compound (SMILES): Clc1ccc(N2CCN(Cc3cccc4ccnn34)CC2)cc1
InChIKey: UJBREZBVTYQLHJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity against dopamine receptor D1 using radioligand [3H]-SCH- 23390
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): CC/N=C(\S)N/N=C(\CC)c1cccc(Br)c1
InChIKey: RRMCRHDDIIWUHE-RVDMUPIBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.25, ALogP 3.46, HBA 2, HBD 2, PSA 36.75, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1c(F)cccc1F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: VWVKVVPHIDBUPM-LIRRHRJNSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 577.43, ALogP 2.21, HBA 6, HBD 4, PSA 150.9, QED 0.18
Compound (SMILES): CC/C(=N\N=C(/S)NC)c1cccc(Br)c1
InChIKey: FZEFYWBQZDKGQK-GXDHUFHOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.23, ALogP 3.07, HBA 2, HBD 2, PSA 36.75, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)CC
InChIKey: LQPDKQGAIOYVHK-GMYOTMKPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against recombinant HIV-1 Protease
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 764.96, ALogP 6.48, HBA 7, HBD 5, PSA 155.09, QED 0.07
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CCN(Cc1ccccc1)C3
InChIKey: HPGSKFGJWZDNJU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human Dopamine receptor D4 expressed in CHO K-1 cells in vitro
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 321.38, ALogP 3.36, HBA 4, HBD 0, PSA 42.68, QED 0.69
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccc(C)cc1)CC3
InChIKey: GCSJTLWMFLOWBK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human Dopamine receptor D4 expressed in CHO K-1 cells in vitro
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 335.4, ALogP 3.67, HBA 4, HBD 0, PSA 42.68, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1c(CC(=O)O)n(C)c2ccccc12
InChIKey: YCPWGVFOPXYDES-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibitory activity against cPLA2 (cytosolic Phospholipase A2) by measuring the calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 455.68, ALogP 8.25, HBA 3, HBD 1, PSA 59.3, QED 0.17
Compound (SMILES): C/C(=N\NC(N)=O)c1cccc(Br)c1
InChIKey: HSENTBBQIALNPX-WUXMJOGZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.1, ALogP 1.84, HBA 2, HBD 2, PSA 67.48, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: HTCDURIAFZLYLG-MBSDFSHPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 597.56, ALogP 3.23, HBA 6, HBD 4, PSA 150.9, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1I)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: HIYKUVSVYJWQSQ-YWZLYKJASA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 667.35, ALogP 2.53, HBA 6, HBD 4, PSA 150.9, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1Br)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: CRXIPRWVEVJYQK-YWZLYKJASA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 620.35, ALogP 2.69, HBA 6, HBD 4, PSA 150.9, QED 0.17