lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cccc(C(C)(C)C)c1OC(=O)NS(=O)(=O)Oc1c(C(C)(C)C)cccc1C(C)(C)C
InChIKey: RKGCKLVELPUJFU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 517.73, ALogP 7.29, HBA 5, HBD 1, PSA 81.7, QED 0.46
Compound (SMILES): CC(C)(C)c1cccc(C(C)(C)C)c1OC(=O)NS(=O)(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: ZPRYLFCNTALRMW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 508.68, ALogP 6.04, HBA 4, HBD 2, PSA 84.5, QED 0.41
Compound (SMILES): CC(C)(C)c1cccc(C(C)(C)C)c1OC(=O)NS(=O)(=O)NC(c1ccccc1)c1ccccc1
InChIKey: XZRZSBBHLWUMNI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 494.66, ALogP 5.99, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)Oc1ccc(F)cc1F
InChIKey: KWGIQHYUXMRBNF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.44, ALogP 4.62, HBA 5, HBD 1, PSA 81.7, QED 0.75
Compound (SMILES): CCCCCN(CCCCC)S(=O)(=O)NC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIKey: XYIFPPLKFDMWPH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 482.73, ALogP 6.61, HBA 4, HBD 1, PSA 75.71, QED 0.36
Compound (SMILES): CCCCCCCCN(C)S(=O)(=O)NC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIKey: RIVDTGPKNYZKDA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 468.7, ALogP 6.22, HBA 4, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): CN1C2CCC1C(c1ccccc1)=C(c1ccccc1)C2
InChIKey: MQNDOATZDZDAHT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against Dopamine transporter using 0.5 nM [3H]WIN-35428 as radioligand
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 275.4, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CNCCCC12CCC(c3ccccc31)c1ccccc12
InChIKey: QSLMDECMDJKHMQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 277.41, ALogP 4.21, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(Br)cc1CO
InChIKey: CHLYWPGOYPDIPF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter (SERT) of rat cortical membrane
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 352.3, ALogP 4.15, HBA 3, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(N(CCO)CCO)cc2)c2nc(-c3ccco3)nn12
InChIKey: KNDXQOBJPNIBGT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human Adenosine A1 receptor expressed in CHO cells.
Measurement: Ki = 558 nM (pChEMBL 6.25)
Descriptors: MW 462.51, ALogP 1.74, HBA 11, HBD 3, PSA 143.76, QED 0.28
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)Sc1c(C(C)C)cccc1C(C)C
InChIKey: ZOEKXZPLGBTIPV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 477.69, ALogP 7.31, HBA 5, HBD 1, PSA 72.47, QED 0.4
Compound (SMILES): CCCCCCOS(=O)(=O)NC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIKey: ZTYBKWNJOSIORS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 427.61, ALogP 5.52, HBA 5, HBD 1, PSA 81.7, QED 0.55
Compound (SMILES): CCCCCCCCCCCCOS(=O)(=O)NC(=O)Sc1c(C(C)C)cccc1C(C)C
InChIKey: ZOKJWSJTBWMXJY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 485.76, ALogP 7.92, HBA 5, HBD 1, PSA 72.47, QED 0.19
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1c(C(C)(C)C)cccc1C(C)(C)C
InChIKey: BFMXNCTZYSKDFB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 489.68, ALogP 6.94, HBA 5, HBD 1, PSA 81.7, QED 0.48
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)[N-]S(=O)(=O)Oc1c(C(C)C)cccc1C(C)C.[Na+]
InChIKey: XVUJDEGOJDKQDX-UHFFFAOYSA-M
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 461.62, ALogP 6.59, HBA 5, HBD 1, PSA 81.7, QED 0.48
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)Oc1c(C(C)(C)C)cccc1C(C)(C)C
InChIKey: JLHKPOPFBUPOBJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 489.68, ALogP 6.94, HBA 5, HBD 1, PSA 81.7, QED 0.48
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NS(=O)(=O)NC(=O)Oc1c(C(C)(C)C)cccc1C(C)(C)C
InChIKey: XIBUGOXSGAPTAH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 488.69, ALogP 6.97, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): O=C(O)c1cccc(Oc2ccccc2)c1
InChIKey: NXTDJHZGHOFSQG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 214.22, ALogP 3.18, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: COKVIQRHDIVKAT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 379.53, ALogP 3.97, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): O=C(O)c1cc(O)c2c(I)cc(Cl)cc2n1
InChIKey: YXXRRQFCBIAGLD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of the binding of [3H]L-689,560 ([3H]-4) to the strychnine-insensitive glycine site on rat brain membranes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 349.51, ALogP 2.9, HBA 3, HBD 2, PSA 70.42, QED 0.78
Compound (SMILES): CC(C)c1cc(C(C)C)c(OC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIKey: JGRYGNXPOROQSK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 503.71, ALogP 7.72, HBA 5, HBD 1, PSA 81.7, QED 0.38
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)Oc1ccc(Cl)cc1
InChIKey: PMKQCZSATBQBQV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 411.91, ALogP 5, HBA 5, HBD 1, PSA 81.7, QED 0.72
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)Oc1ccc(F)cc1
InChIKey: YJHGYHOHAKYKKR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.45, ALogP 4.48, HBA 5, HBD 1, PSA 81.7, QED 0.78
Compound (SMILES): Cc1cc2nc(O)c(O)nc2cc1C
InChIKey: HRVPYGLZESQRKK-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 190.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.24, QED 0.66
Compound (SMILES): Oc1nc2cc(Cl)c(Cl)cc2nc1O
InChIKey: AVBSIKMUAFYZAV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for its binding affinity towards strychnine - insensitive glycine site of NMDA receptor in presence of [3H]- Gly
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 231.04, ALogP 2.35, HBA 4, HBD 2, PSA 66.24, QED 0.73
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cc(O)cc1C(C)C
InChIKey: PYMHVKIHFBNRCC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.62, ALogP 6.3, HBA 6, HBD 2, PSA 101.93, QED 0.46
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1c(F)cccc1F
InChIKey: SOBKGZDYALJZRX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 413.44, ALogP 4.62, HBA 5, HBD 1, PSA 81.7, QED 0.75
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1ccccc1
InChIKey: SYROLLDMNCFEPC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.46, ALogP 4.35, HBA 5, HBD 1, PSA 81.7, QED 0.81
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N(C(C)C)C(C)C
InChIKey: LQUMGIPHGAPMFW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 383.56, ALogP 4.42, HBA 3, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N1CCCCC1
InChIKey: YZRKCYMOMICZHX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 367.52, ALogP 3.79, HBA 3, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): CN1C(=O)CCC1c1cccnc1
InChIKey: UIKROCXWUNQSPJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): CC(C)c1cc(C(C)C)c(OC(=O)NS(=O)(=O)Oc2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1
InChIKey: ACEGMLIKSSSULY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 545.79, ALogP 8.84, HBA 5, HBD 1, PSA 81.7, QED 0.32
Compound (SMILES): CCCCCCCCN(C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: HBZXCNUCTKUOJF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 425.64, ALogP 5.59, HBA 3, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: MHCQGCLTFBMETG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 461.62, ALogP 6.59, HBA 5, HBD 1, PSA 81.7, QED 0.48
Compound (SMILES): COc1cc(OC)c(OS(=O)(=O)NC(=O)Oc2c(C(C)C)cccc2C(C)C)c(OC)c1
InChIKey: ROEFCHMKFOJZBQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.54, ALogP 4.37, HBA 8, HBD 1, PSA 109.39, QED 0.58
Compound (SMILES): Cc1cc(C(C)(C)C)c(OC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)(C)C)c1
InChIKey: GLPWPJNAELORKZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 503.71, ALogP 7.25, HBA 5, HBD 1, PSA 81.7, QED 0.45
Compound (SMILES): Cc1cc(C(C)(C)C)c(OC(=O)NS(=O)(=O)Oc2ccccc2)c(C(C)(C)C)c1
InChIKey: YZFUQINOMPGMCG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 419.54, ALogP 5, HBA 5, HBD 1, PSA 81.7, QED 0.75
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)Oc1cccnc1
InChIKey: KENDPVLOFDYOSG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.45, ALogP 3.74, HBA 6, HBD 1, PSA 94.59, QED 0.82
Compound (SMILES): O=C(O)P(=O)(O)O
InChIKey: ZJAOAACCNHFJAH-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 126, ALogP -0.16, HBA 2, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): Oc1nc2cc(Cl)cc(Cl)c2nc1O
InChIKey: DBSHFABBWSZJLZ-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 231.04, ALogP 2.35, HBA 4, HBD 2, PSA 66.24, QED 0.73
Compound (SMILES): COc1cccc(OC)c1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: NIJKVTZYXYYLSD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.51, ALogP 4.36, HBA 7, HBD 1, PSA 100.16, QED 0.65
Compound (SMILES): Cc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc(C)n1
InChIKey: QCQPKZDFYCKSSB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 357.42, ALogP 4.12, HBA 5, HBD 1, PSA 76.58, QED 0.58
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1ccc(F)cc1F
InChIKey: BLBLHUQQROZWAK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.44, ALogP 4.62, HBA 5, HBD 1, PSA 81.7, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCCCCOS(=O)(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: HCIKYXBMEJAUEU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 525.8, ALogP 8.76, HBA 5, HBD 1, PSA 81.7, QED 0.17
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N(c1ccccc1)c1ccccc1
InChIKey: OMEOWASCUPTXCX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.59, ALogP 6.14, HBA 3, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): CC(C)c1cc(C(C)C)c(OS(=O)(=O)NC(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIKey: UGHZQTOBMQFXLW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 503.71, ALogP 7.72, HBA 5, HBD 1, PSA 81.7, QED 0.38
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: FDLKBWYKGNYCOB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 411.61, ALogP 5.2, HBA 3, HBD 2, PSA 78.51, QED 0.53
Compound (SMILES): CCCCCCCCCCCCOS(=O)(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: ZDPLMCFCTDVCQG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 469.69, ALogP 7.2, HBA 5, HBD 1, PSA 81.7, QED 0.26
Compound (SMILES): CCCCCCOS(=O)(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: RBKRJXIODYDENI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.53, ALogP 4.86, HBA 5, HBD 1, PSA 81.7, QED 0.58
Compound (SMILES): CCCCCCCCCCCCOC(=O)NS(=O)(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: HINZIPJYMGFCDD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 474.62, ALogP 5.02, HBA 7, HBD 2, PSA 112.19, QED 0.3
Compound (SMILES): CC(=O)OCC[N+](C)(C)C
InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in Xenopus oocyte
Measurement: EC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 146.21, ALogP 0.26, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)N1CCCCC1
InChIKey: LUVMUNJCJKSOLJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.5, ALogP 3.75, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)N1CCCC1
InChIKey: AOVQPBHEWLUVPM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 354.47, ALogP 3.36, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): COc1cccc(OC)c1OS(=O)(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: OTQCMBXJQBIIGD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.51, ALogP 4.36, HBA 7, HBD 1, PSA 100.16, QED 0.65
Compound (SMILES): Cc1cccc(C)c1OS(=O)(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: YTYSXPWMNUSSIR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.52, ALogP 4.96, HBA 5, HBD 1, PSA 81.7, QED 0.73
Compound (SMILES): CC(C)c1ccc(C(C)C)c(NC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c1
InChIKey: JSUAAVDPGJAXGT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 460.64, ALogP 6.63, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cccc(F)c1
InChIKey: LMFGOELGOHYQNF-UWJYYQICSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 468.53, ALogP 2.69, HBA 5, HBD 3, PSA 111.63, QED 0.52
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: MQJRIMFKLNJQJB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 479.65, ALogP 5.72, HBA 3, HBD 3, PSA 87.3, QED 0.37
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccc2OC)cc1
InChIKey: MVXHVHQGOPGRBP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 378.52, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Cc1cc(C(C)(C)C)c(OC(=O)NS(=O)(=O)NCC(c2ccccc2)c2ccccc2)c(C(C)(C)C)c1
InChIKey: SADHTXJXFKJQAS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 522.71, ALogP 6.34, HBA 4, HBD 2, PSA 84.5, QED 0.38
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N(C(C)C)C(C)(C)C
InChIKey: GEUGXPSFOVNMAL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 397.59, ALogP 4.81, HBA 3, HBD 2, PSA 78.51, QED 0.72
Compound (SMILES): Cc1cc(C(C)(C)C)c(OC(=O)NS(=O)(=O)Nc2c(C(C)C)cccc2C(C)C)c(C(C)(C)C)c1
InChIKey: DJVPPPPMZQVSRM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 502.72, ALogP 7.28, HBA 4, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): CN1CCCCC1CC=C1c2ccccc2Cc2ccccc21
InChIKey: OVUAAZZCKNENBY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from muscarinic receptor 1 expressed in CHO-K1 cells
Measurement: Kd = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 303.45, ALogP 4.9, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCCCCCCCCCCCOC(=O)NS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: RHTKSVFSODVWGL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 468.7, ALogP 7.24, HBA 4, HBD 2, PSA 84.5, QED 0.25
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N(CC1CCCO1)CC1CCCO1
InChIKey: DHXMNCNMFKLDSV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 467.63, ALogP 3.96, HBA 5, HBD 2, PSA 96.97, QED 0.57
Compound (SMILES): Cc1cc(C(C)(C)C)c(OC(=O)NS(=O)(=O)N(CC2CCCO2)CC2CCCO2)c(C(C)(C)C)c1
InChIKey: NKAJMHPRXJBMAQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 510.7, ALogP 4.58, HBA 6, HBD 1, PSA 94.17, QED 0.58
Compound (SMILES): CC(C)CCN(CCC(C)C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: WXJIEMNZTNJNML-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 439.67, ALogP 5.69, HBA 3, HBD 2, PSA 78.51, QED 0.46
Compound (SMILES): c1cncc(C2CCCCN2)c1
InChIKey: MTXSIJUGVMTTMU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity at homopentameric Nicotinic acetylcholine receptor alpha-7 subtype using [3H]S-(-)-nicotine as radioligand
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 162.24, ALogP 1.9, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccccc1
InChIKey: XREDUPOVEQDQQS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 214.27, ALogP 1.87, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(OC)cc1
InChIKey: SRYOSRABCMAHOE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 244.3, ALogP 1.88, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): CN1CCCC[C@H]1CC=C1c2ccccc2Cc2ccccc21
InChIKey: OVUAAZZCKNENBY-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from muscarinic receptor 1 expressed in CHO-K1 cells
Measurement: Kd = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 303.45, ALogP 4.9, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCC(C)N(C(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C)C(C)CC
InChIKey: KBGUQZQTWFNGBK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 412.6, ALogP 5.17, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): CC(C)c1cc(C(C)C)c(NC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIKey: DLPQCGHLVKYLQV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 502.72, ALogP 7.75, HBA 4, HBD 2, PSA 84.5, QED 0.37
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NS(=O)(=O)NC(=O)Oc1c(-c2ccccc2)cccc1-c1ccccc1
InChIKey: NRLMRTGBMBCGFG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 528.67, ALogP 7.71, HBA 4, HBD 2, PSA 84.5, QED 0.25
Compound (SMILES): Nc1cccnc1
InChIKey: CUYKNJBYIJFRCU-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 94.12, ALogP 0.66, HBA 2, HBD 1, PSA 38.91, QED 0.51
Compound (SMILES): Cn1c(S)nnc1-c1ccccc1
InChIKey: XGLHJEZLNGXEAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 191.26, ALogP 1.77, HBA 4, HBD 1, PSA 30.71, QED 0.7
Compound (SMILES): CN(C)C(=O)c1ccccc1Sc1ccc(Br)cc1C=O
InChIKey: LRNWIRRKOVFMLF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter (SERT) of rat cortical membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 364.26, ALogP 4.11, HBA 3, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): CCCCCCCCCCN(CCCCCCCCCC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: LZVGQASTEBPKJE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 579.94, ALogP 9.88, HBA 3, HBD 2, PSA 78.51, QED 0.13
Compound (SMILES): CN1CCCC[C@@H]1/C=C/C1c2ccccc2Cc2ccccc21
InChIKey: YNEYTRWEAGPFBC-JKIKYLSZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from muscarinic receptor 1 expressed in CHO-K1 cells
Measurement: Kd = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 303.45, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCCCCCN(C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: FDUQKWHMOSSTLO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 565.91, ALogP 9.49, HBA 3, HBD 2, PSA 78.51, QED 0.14
Compound (SMILES): CCCCCCCCN(CCCCCCCC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: ZZZLIORCNFMZKN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 523.83, ALogP 8.32, HBA 3, HBD 2, PSA 78.51, QED 0.18
Compound (SMILES): Cc1cc(C(C)(C)C)c(OC(=O)NS(=O)(=O)NC(c2ccccc2)c2ccccc2)c(C(C)(C)C)c1
InChIKey: YUFPFUGZFYYUCD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 508.68, ALogP 6.3, HBA 4, HBD 2, PSA 84.5, QED 0.41
Compound (SMILES): COc1ccc(CCCc2nc(N)nc(N)c2-c2cccc(Cl)c2)cc1
InChIKey: NGXOWQSZWYMAKV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 368.87, ALogP 4.15, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): CN1CCCCC1/C=C/C1c2ccccc2OC2C=CC=CC21
InChIKey: ICGBAPUYWRSKRD-BUHFOSPRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from muscarinic receptor 1 expressed in CHO-K1 cells
Measurement: Kd = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 307.44, ALogP 4.31, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CN1CCCCC1CCC=C1c2ccccc2Cc2ccccc21
InChIKey: KXZJUVZMXHZHBI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from muscarinic receptor 1 expressed in CHO-K1 cells
Measurement: Kd = 4.99 nM (pChEMBL 8.300000190734863)
Descriptors: MW 317.48, ALogP 5.29, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN1CCCCC1/C=C/C1c2ccccc2Cc2ccccc21
InChIKey: YNEYTRWEAGPFBC-BUHFOSPRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from muscarinic receptor 1 expressed in CHO-K1 cells
Measurement: Kd = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 303.45, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CC(C)NS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: IWWZORRPONNSAH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 341.48, ALogP 3.3, HBA 3, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)NC(c1ccccc1)c1ccccc1
InChIKey: ZQBCYEBALAGHNN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 465.62, ALogP 5.68, HBA 3, HBD 3, PSA 87.3, QED 0.4
Compound (SMILES): Cc1cc(C(C)(C)C)c(OC(=O)[N-]S(=O)(=O)N(C)CCc2ccccn2)c(C(C)(C)C)c1.[Na+]
InChIKey: PCRIZCCCYDMGSO-UHFFFAOYSA-M
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 461.63, ALogP 4.49, HBA 5, HBD 1, PSA 88.6, QED 0.68
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N(CCCN(C)C)CCCN(C)C
InChIKey: MDIGFZJJZOEDJD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 469.7, ALogP 3.51, HBA 5, HBD 2, PSA 84.99, QED 0.46
Compound (SMILES): CCCCCN(CCCCC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: VKBQXKHRYJOEJF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 439.67, ALogP 5.98, HBA 3, HBD 2, PSA 78.51, QED 0.37
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(-c2ccccc2)cc1
InChIKey: PMSUAONSGCBMTC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 290.37, ALogP 3.54, HBA 4, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): CC(C)(C)c1cccc(C(C)(C)C)c1OC(=O)NS(=O)(=O)Nc1ccccc1
InChIKey: IEQLQCSXOZDDPF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 404.53, ALogP 4.73, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): CN1CCCC[C@H]1/C=C/C1c2ccccc2Cc2ccccc21
InChIKey: YNEYTRWEAGPFBC-KQDNUWKFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from muscarinic receptor 1 expressed in CHO-K1 cells
Measurement: Kd = 4.92 nM (pChEMBL 8.3100004196167)
Descriptors: MW 303.45, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN1CCCCC1C/C=C/C1c2ccccc2Cc2ccccc21
InChIKey: YAINNLXCRMBIAC-OVCLIPMQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from muscarinic receptor 1 expressed in CHO-K1 cells
Measurement: Kd = 5.23 nM (pChEMBL 8.279999732971191)
Descriptors: MW 317.48, ALogP 5.15, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1
InChIKey: QBQZTCRZECEEGK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 350.42, ALogP 3.21, HBA 6, HBD 2, PSA 96.28, QED 0.68
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCCCc1ccccc1
InChIKey: IJXHTJRYJGZEDE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 364.45, ALogP 3.25, HBA 6, HBD 2, PSA 96.28, QED 0.6
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCOCCCOc2ccccc2)n1
InChIKey: CRGQDUYGPMHVEY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 398.89, ALogP 3.99, HBA 6, HBD 2, PSA 96.28, QED 0.53
Compound (SMILES): COc1cc(C(C)(C)C)c(OC(=O)NS(=O)(=O)NCC(c2ccccc2)c2ccccc2)c(C(C)(C)C)c1
InChIKey: KXDKQOCYNHUFRM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 538.71, ALogP 6.05, HBA 5, HBD 2, PSA 93.73, QED 0.36
Compound (SMILES): CCC(C)N(C(C)CC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: XYIOCAJWRXXRJX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 411.61, ALogP 5.2, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C)CN(CC(C)C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: WIRQBKCANYJGBG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 411.61, ALogP 4.91, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)NCC(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIKey: QQNUMGZGPVLZGM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX binding at human Adenosine A1 receptor expressed in CHO cells; ranges from 8783-9911
Measurement: Ki = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 482.48, ALogP 0.92, HBA 11, HBD 3, PSA 183.53, QED 0.29
Compound (SMILES): CN1CCCCC1/C=C/c1c2ccccc2cc2ccccc12
InChIKey: HSNXYFHBWRGJNE-BUHFOSPRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from muscarinic receptor 1 expressed in CHO-K1 cells
Measurement: Kd = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 301.43, ALogP 5.49, HBA 1, HBD 0, PSA 3.24, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCN(C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: IHEUWNAVTSIKOZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 509.8, ALogP 7.93, HBA 3, HBD 2, PSA 78.51, QED 0.2
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCO
InChIKey: VAOCPAMSLUNLGC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 171.16, ALogP 0.09, HBA 5, HBD 1, PSA 81.19, QED 0.52
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1
InChIKey: PXLPCZJACKUXGP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 283.16, ALogP 3.18, HBA 4, HBD 2, PSA 77.82, QED 0.89
Compound (SMILES): CCc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIKey: KYIIICAIZHTXJE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 248.72, ALogP 2.52, HBA 4, HBD 2, PSA 77.82, QED 0.86
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N1CCCC1
InChIKey: PZBSFNRZWGDEDY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 353.49, ALogP 3.4, HBA 3, HBD 2, PSA 78.51, QED 0.85
Compound (SMILES): CCN(CC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: UKGNNUUHKFDIDX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.5, ALogP 3.64, HBA 3, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIKey: SNBBQZGVKQEBQT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against Plasmodium falciparum dihydrofolate reductase
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 234.69, ALogP 2.27, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): CCCCCCc1nc(N)nc(N)c1-c1ccccc1
InChIKey: DBCDYKFZHWOABJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 270.38, ALogP 3.43, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): COC(=O)CCCc1nc(N)nc(N)c1-c1ccccc1
InChIKey: CSSVOQROYPHQPU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 286.33, ALogP 1.8, HBA 6, HBD 2, PSA 104.12, QED 0.81
Compound (SMILES): Cc1nc(N)nc(N)c1-c1ccccc1
InChIKey: RBOOBZAJMOATAV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 200.25, ALogP 1.62, HBA 4, HBD 2, PSA 77.82, QED 0.73