lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(N/C(=N\C2CCCC2)NC(=O)c2ccccc2)c1
InChIKey: SRGNPNSJCLBDOM-WPWMEQJKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro activity on thromboxane A2 receptor antagonism in gel filtered human platelets.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 496.61, ALogP 5.91, HBA 4, HBD 3, PSA 103.68, QED 0.19
Compound (SMILES): CN1CCc2ccccc2C1c1ccccc1
InChIKey: MKANNBGMJZQSFY-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of [3H]1-[1-(2-thienyl) piperidine ([3H]TCP) binding to phencyclidine receptor
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 223.32, ALogP 3.26, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): COc1ccc(CN(CCN(C)CCCCCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)c2ccccn2)cc1
InChIKey: NBLURSAFWMIMMI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescence-labeled H1 as radioligand
Measurement: Kd = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 728.85, ALogP 7.3, HBA 9, HBD 3, PSA 145.44, QED 0.06
Compound (SMILES): COc1ccc(CN(CCN(C)CCCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)c2ccccn2)cc1
InChIKey: UOCSMPABENXVNX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescence-labeled H1 as radioligand
Measurement: Kd = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 603.83, ALogP 5.79, HBA 7, HBD 1, PSA 78.01, QED 0.15
Compound (SMILES): CS(=O)(=O)[O-].C[N+](C)(N)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: OPTTVXUFFLZENI-UHFFFAOYSA-M
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for Competitive binding inhibition of [3H]spiperone to Dopamine receptor D2 in rat striatal membrane.
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 334.9, ALogP 4.28, HBA 3, HBD 1, PSA 29.26, QED 0.51
Compound (SMILES): C[N+](C)(C)NCCN1c2ccccc2Sc2ccc(Cl)cc21.[I-]
InChIKey: ZIFPNIQFYDGUCQ-UHFFFAOYSA-M
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for Competitive binding inhibition of [3H]spiperone to Dopamine receptor D2 in rat striatal membrane.
Measurement: Ki = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 334.9, ALogP 4.15, HBA 3, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
InChIKey: VHYCDWMUTMEGQY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from inactive/G protein-uncoupled human beta2-AR expressed in CHO cell membranes assessed as intrinsic Kd by liquid scintillation counting
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 325.45, ALogP 2.37, HBA 5, HBD 2, PSA 59.95, QED 0.58
Compound (SMILES): CN1CCCC1c1cccnc1
InChIKey: SNICXCGAKADSCV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding to Nicotinic Receptor Subtypes: The binding of a group of compounds mentioned above were tested for their affinity at different nAChR subtypes, specifically the α4β2, the α3β4 and α7. The protocol for these tests is set out below, and the results are provided at Table 1 below. Binding to Heterologously Expressed_α4β2 and α3β4 Human SubtypesHEK 293 cells were grown in Dulbecco's modified Eagle medium supplemented with 10% fetal bovine serum, 1% L-Glutamine, 100 units/ml penicillin G, and 100 μg/streptomycin in a humidified atmosphere containing 10% CO2. The cDNAs encoding α3 and β4 or α4 and β2 (were transfected into the HEK 293 cells at 30% confluency). The cell transfections were carried out in 100 mm Petri dishes using 30 μL of JetPEI (Polypus, France) (1 mg/ml, pH 7.2) and 3 μg of each cDNA. After 24 h transfection, the cells were collected, washed with PBS by centrifugation, and used for binding analysis.[3H]-epibatidine saturation binding experiments to HEK transfected α3β4 or α4β2 receptors were performed by means of overnight incubation at 4° C. at concentrations ranging from 0.005 to 1 nM in a buffer containing 50 mM Tris-HCl, pH 7, 150 mM NaCl, 5 mM KCl, 1 mM MgCl2, 2.5 mM CaCl2and 2 mg/ml BSA, in the presence (aspecific binding) or absence (total binding) of 100 nM cold epibatidine. Specific ligand binding was defined as total binding minus the binding in the presence of 100 nM cold epibatidine.
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIKey: JOFWLTCLBGQGBO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK from Cholecystokinin receptor of rat pancreas
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 343.22, ALogP 4.23, HBA 4, HBD 0, PSA 43.07, QED 0.66
Compound (SMILES): COc1cc(C(C)C)c(OC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIKey: QIHYMVOTIMMRSH-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 491.65, ALogP 6.6, HBA 6, HBD 1, PSA 90.93, QED 0.42
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)N(C)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: MDONCCNPNZESLF-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.64, ALogP 5.54, HBA 3, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): Fc1ccc(C2NCCc3ccccc32)cc1
InChIKey: MKPFRVUDEFFJHS-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of [3H]1-[1-(2-thienyl) piperidine ([3H]TCP) binding to phencyclidine receptor
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 227.28, ALogP 3.06, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): COc1ccc(CN(CCN(C)CCCCCCN)c2ccccn2)cc1
InChIKey: AYEQNAFPDMJGOZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescence-labeled H1 as radioligand
Measurement: Kd = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 370.54, ALogP 3.55, HBA 5, HBD 1, PSA 54.62, QED 0.55
Compound (SMILES): COc1ccc(CN(CCN(C)CCCCCCNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c2ccccn2)cc1
InChIKey: MWJREWWGBRMMAS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescence-labeled H1 as radioligand
Measurement: Kd = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 728.85, ALogP 7.3, HBA 9, HBD 3, PSA 145.44, QED 0.06
Compound (SMILES): COc1ccc(CN(CCN(C)CCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)c2ccccn2)cc1
InChIKey: LOSCMRFIWFEQRR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescence-labeled H1 as radioligand
Measurement: Kd = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 672.74, ALogP 5.74, HBA 9, HBD 3, PSA 145.44, QED 0.13
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](CO)NC1=O
InChIKey: BPBLMVGGYSQHJY-CLVYSTAZSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Production of c-GMP in CHO cells expressing natriuretic peptide receptor (NPR-A) in response to compound
Measurement: EC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1829.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](CO)NC1=O
InChIKey: AEEKWPOPJBWZJF-NVYMLHKJSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Production of c-GMP in CHO cells expressing natriuretic peptide receptor (NPR-A) in response to compound
Measurement: EC50 = 107.95 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1869.26
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CO)NC1=O
InChIKey: LTIAFVRYJYNUGX-YOKBCVBISA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Production of c-GMP in CHO cells expressing natriuretic peptide receptor (NPR-A) in response to compound
Measurement: EC50 = 65.85 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1795.12
Compound (SMILES): O=C(O)CCCCO/N=C(/c1cccnc1)c1cccc(C(F)(F)F)c1
InChIKey: GLLPUTYLZIKEGF-HAVVHWLPSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 366.34, ALogP 4.12, HBA 4, HBD 1, PSA 71.78, QED 0.43
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: OYXPASODCBLWQR-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 459.66, ALogP 6.66, HBA 3, HBD 3, PSA 87.3, QED 0.41
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O
InChIKey: VYKKDKFTDMVOBU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Ability to induce 50% of maximal effect in guinea pig ileum expressing Opioid receptor mu 1
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 439.02, ALogP 5.19, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): CN(C)/C(=N/c1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1)NC#N
InChIKey: UEBOELMCZQDCEI-VXLYETTFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro activity on thromboxane A2 receptor antagonism in gel filtered human platelets.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 377.45, ALogP 3.39, HBA 4, HBD 2, PSA 101.61, QED 0.25
Compound (SMILES): CC(C)C/N=C(/NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: SWLNUQSMWKYMJE-UFFVCSGVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro activity on thromboxane A2 receptor antagonism in gel filtered human platelets.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 405.5, ALogP 4.26, HBA 4, HBD 3, PSA 110.4, QED 0.19
Compound (SMILES): Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
InChIKey: IEJXVRYNEISIKR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Compound was tested in vitro for binding affinity against Alpha-2A adrenergic receptor from cloned human C-10 receptor transfected into Chinese hamster ovary (CHO) cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 245.11, ALogP 1.76, HBA 2, HBD 3, PSA 62.44, QED 0.66
Compound (SMILES): N#CN/C(=N/C1CC1)Nc1ccc(/C(=C\CCCC(=O)O)c2cccnc2)cc1
InChIKey: BWTDHTXDACFICU-DENHBWNVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro activity on thromboxane A2 receptor antagonism in gel filtered human platelets.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 389.46, ALogP 3.77, HBA 4, HBD 3, PSA 110.4, QED 0.21
Compound (SMILES): COc1cc(COc2cc(Cc3cnc(N)nc3N)ccc2OCc2ccccc2)cc(OC)c1OC
InChIKey: BZOMCHHVNZCETR-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 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 502.57, ALogP 4.42, HBA 9, HBD 2, PSA 123.97, QED 0.31
Compound (SMILES): C=CCN1C(=O)N(CC=C)[C@@H](Cc2ccccc2)C(O)[C@@H]1Cc1ccccc1
InChIKey: KZSRUZNWMVQWNU-VXKWHMMOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 376.5, ALogP 3.68, HBA 2, HBD 1, PSA 43.78, QED 0.71
Compound (SMILES): Cc1cccc(C(C)(C)C)c1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: MPYOEDZHLICYDA-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 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 447.6, ALogP 5.95, HBA 5, HBD 1, PSA 81.7, QED 0.59
Compound (SMILES): CC(C)c1ccccc1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: BGXKZLQMTIZJRT-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 419.54, ALogP 5.47, HBA 5, HBD 1, PSA 81.7, QED 0.64
Compound (SMILES): Cc1cc(C(C)(C)C)c(OC(=O)NS(=O)(=O)Nc2ccccc2)c(C(C)(C)C)c1
InChIKey: BSMDGIJLKVAEBE-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 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 418.56, ALogP 5.04, HBA 4, HBD 2, PSA 84.5, QED 0.73
Compound (SMILES): Cc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: GKTPXBIOBMWSEO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 174.6 nM (pChEMBL 6.760000228881836)
Descriptors: MW 426.52, ALogP 4.7, HBA 6, HBD 2, PSA 96.28, QED 0.42
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: OIJXLIIMXHRJJH-KNLIIKEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of 2-((1E,3E,5E)-5-(1-Ethyl-3,3-dimethyl-5-sulfoindolin-2-ylidene)-penta-1,3-dien-1-yl)-1-(6-((6-((6S,7R,7aR,12bS)-9-hydroxy-7-methoxy-3-methyl-1,2,3,4,5,6,7,7a-octahydro-4a,7-ethano-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamido)hexyl)-amino)-6-oxohexyl)-3,3-dimethyl-3H-indol-1-ium-5-sulfonate,2,2,2-Trifluoroacetate Salt from human MOR expressed in HEK293 cells by Cheng-Prusoff analysis
Measurement: Ki = 0.123 nM (pChEMBL 9.90999984741211)
Descriptors: MW 425.57, ALogP 3.39, HBA 5, HBD 2, PSA 62.16, QED 0.77
Compound (SMILES): CC(C)c1cc(O)cc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: BWLRTGCFZCZRCB-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): CCCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIKey: PYIOFTJOOJKVOH-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 454.53, ALogP 3.63, HBA 9, HBD 2, PSA 123.97, QED 0.45
Compound (SMILES): O=C1N(CC2CC2)[C@@H](Cc2ccccc2)C(O)[C@H](Cc2ccccc2)N1CC1CC1
InChIKey: BVTXGKCMPUPOGK-ZEQRLZLVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.55, ALogP 4.13, HBA 2, HBD 1, PSA 43.78, QED 0.72
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1Cl
InChIKey: FALVLEJFCVFMDS-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 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 283.16, ALogP 3.18, HBA 4, HBD 2, PSA 77.82, QED 0.89
Compound (SMILES): CCOC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CCC1N2C
InChIKey: FRGNNZYHLRTEQP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35 radioligand for the dopamine transporter 428 DAT in rat brain
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 415.48, ALogP 4.49, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCC(=O)N2C
InChIKey: DPGIUSLRHNCIMZ-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]spiperone from D2 dopamine receptor isolated from the striata of male Wistar rats
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.83, ALogP 1.91, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): CCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCC(=O)N2C
InChIKey: KNIXJTUVNQWAHS-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]spiperone from D2 dopamine receptor isolated from the striata of male Wistar rats
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.89, ALogP 2.69, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CCCCCCNS(=O)(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: DBNHYEZPPDVRPS-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 384.54, ALogP 4.44, HBA 4, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)N1CCOCC1
InChIKey: WARJVLNAQNJMPQ-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 370.47, ALogP 2.6, HBA 5, HBD 1, PSA 84.94, QED 0.86
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: GQKDSOZCAWADSW-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 440.55, ALogP 4.95, HBA 6, HBD 2, PSA 96.28, QED 0.38
Compound (SMILES): Nc1ncc(Cc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)c(N)n1
InChIKey: KYJSISOHUNITEJ-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 412.49, ALogP 4.39, HBA 6, HBD 2, PSA 96.28, QED 0.45
Compound (SMILES): CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: WFNAKBGANONZEQ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.83, ALogP 3.68, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CCCCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIKey: ITNJOKSWZGBZMF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 105.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 468.55, ALogP 4.02, HBA 9, HBD 2, PSA 123.97, QED 0.38
Compound (SMILES): CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: UVKZSORBKUEBAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 266.39, ALogP 3.02, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CNC(Cc1ccccc1)C(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@@H](C=O)CCCN=C(N)N
InChIKey: QBPBMRWURGJSSO-SDWZKWEYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for the inhibition of thrombin using the synthetic substrate chromozym TH
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.58, ALogP 0.23, HBA 5, HBD 5, PSA 151.7, QED 0.13
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCC(=O)N2C
InChIKey: DPGIUSLRHNCIMZ-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]spiperone from D2 dopamine receptor isolated from the striata of male Wistar rats
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.83, ALogP 1.91, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): CCCCCCCCCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BCRHIOMGOHZPSX-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]spiperone from D2 dopamine receptor isolated from the striata of male Wistar rats
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 439.62, ALogP 3.29, HBA 5, HBD 2, PSA 101.73, QED 0.46
Compound (SMILES): CN(CCc1ccccc1)C(=O)C1CCCCC1C(=O)N[C@@H](C=O)CCCN=C(N)N
InChIKey: CTMSZHSGLSPTKS-XEVCZEQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for the inhibition of thrombin using the synthetic substrate chromozym TH
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 429.57, ALogP 1.23, HBA 4, HBD 3, PSA 130.88, QED 0.21
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2NC1
InChIKey: SUXLVXOMPKZBOV-CXAGYDPISA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of adrenergic Alpha-2C receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 2.56, HBA 2, HBD 2, PSA 48.13, QED 0.92
Compound (SMILES): CCCCCCCCN(C)S(=O)(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: HZRPKRWIUAOPAK-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 426.62, ALogP 5.56, HBA 4, HBD 1, PSA 75.71, QED 0.44
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)[N-]C(=O)Oc1c(C(C)C)cccc1C(C)C.[Na+]
InChIKey: HAZXYXRCZZNWPS-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 412.6, ALogP 5.17, HBA 4, HBD 1, PSA 75.71, QED 0.54
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: DQBPGBYTUSLIHW-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 412.6, ALogP 5.17, HBA 4, HBD 1, PSA 75.71, QED 0.54
Compound (SMILES): CC(C)c1cc(Br)cc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: MLNKRQOGXHOENP-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 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 540.52, ALogP 7.35, HBA 5, HBD 1, PSA 81.7, QED 0.38
Compound (SMILES): CCCCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCC2
InChIKey: NPHBQQIDTJVGJZ-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]spiperone from D2 dopamine receptor isolated from the striata of male Wistar rats
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 336.86, ALogP 3.27, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCCCCCCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCC(=O)N2C
InChIKey: YZVZOJQCZLMJMC-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]spiperone from D2 dopamine receptor isolated from the striata of male Wistar rats
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 450.02, ALogP 4.64, HBA 4, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)N(C(C)C)C(C)C
InChIKey: SKIQKIYWFWJXKP-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 384.54, ALogP 4.39, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)N1CCc2ccccc21
InChIKey: NFKWBNZBXUATNR-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 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 402.52, ALogP 4.33, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1
InChIKey: KOHIRBRYDXPAMZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of rapid delayed inward rectifying potassium current (IKr) in Chinese hamster ovary (CHO) K1 cells stably expressing hERG measured using IonWorks Quattro automated patch clamp platform
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.44, ALogP 2.36, HBA 5, HBD 3, PSA 70.95, QED 0.69
Compound (SMILES): CCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCC2
InChIKey: NPHBQQIDTJVGJZ-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]spiperone from D2 dopamine receptor isolated from the striata of male Wistar rats
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 336.86, ALogP 3.27, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCCCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: OBOHWJBYXZNLJD-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its ability to displace [3H]8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.49, ALogP 1.34, HBA 5, HBD 2, PSA 101.73, QED 0.72
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12
InChIKey: VHRSUDSXCMQTMA-PJHHCJLFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.48, ALogP 1.8, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: USSIQXCVUWKGNF-UHFFFAOYSA-N
Target: Aldehyde oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U5
Assay: Inhibition of rat aldehyde oxidase
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 309.45, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)N(C(C)C)C1CCCCC1
InChIKey: KVFTWSSXZKHJOP-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 424.61, ALogP 5.31, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): CC(C)c1cc([N+](=O)[O-])cc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: VHMXGXMYHLDWBS-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 506.62, ALogP 6.5, HBA 7, HBD 1, PSA 124.84, QED 0.3
Compound (SMILES): O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: DJBNUMBKLMJRSA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.35, ALogP 3.44, HBA 4, HBD 2, PSA 59.59, QED 0.67
Compound (SMILES): CCCCCCCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCC2
InChIKey: RPMGDSWCTGGBNZ-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]spiperone from D2 dopamine receptor isolated from the striata of male Wistar rats
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407, ALogP 5.22, HBA 3, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCC2
InChIKey: YLIBXJUYQINVGV-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]spiperone from D2 dopamine receptor isolated from the striata of male Wistar rats
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 308.81, ALogP 2.49, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CCCCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCC(=O)N2C
InChIKey: KNIXJTUVNQWAHS-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]spiperone from D2 dopamine receptor isolated from the striata of male Wistar rats
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.89, ALogP 2.69, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): Clc1cccc(Cl)c1NC1=NCCN1
InChIKey: GJSURZIOUXUGAL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.1, ALogP 2.36, HBA 3, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): CN1CCN2c3ncccc3Cc3ccccc3C2C1
InChIKey: RONZAEMNMFQXRA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity at human Alpha-1A adrenergic receptor in CHO cells uby [3H]prazosin (0.25 nM) displacement.
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 265.36, ALogP 2.48, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIKey: DDLIGBOFAVUZHB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against rat benzodiazepine (BZD) receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 325.77, ALogP 4.32, HBA 3, HBD 0, PSA 30.18, QED 0.65
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIKey: UZYFAUNKCDIOLM-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 440.5, ALogP 3.24, HBA 9, HBD 2, PSA 123.97, QED 0.49
Compound (SMILES): COc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC
InChIKey: SRRHFFKTDUUDHJ-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 396.45, ALogP 2.84, HBA 8, HBD 2, PSA 114.74, QED 0.6
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC
InChIKey: GUJRSXAPGDDABA-NSHDSACASA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.28, ALogP 2.68, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): NC(Cc1ccccc1)Cc1ccccc1
InChIKey: BWYYVSNVUCFQQN-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 211.31, ALogP 2.8, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: BRUQQQPBMZOVGD-XFKAJCMBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.37, ALogP 1.05, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from human Estrogen receptor alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CN(C)CCOC(c1ccccc1)c1ccccc1
InChIKey: ZZVUWRFHKOJYTH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 255.36, ALogP 3.35, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): NC(CO)CC1CCCCC1
InChIKey: QWDRYURVUDZKSG-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against bovine adrenal norepinephrine N-methyl-transferase was determined
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 157.26, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.65
Compound (SMILES): CC(C)c1ccc(OC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIKey: QNRZQMCIWNICBC-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 461.62, ALogP 6.59, HBA 5, HBD 1, PSA 81.7, QED 0.48
Compound (SMILES): COc1cc(OC)c(OC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(OC)c1
InChIKey: OUBAXIJMWRFIOS-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 467.54, ALogP 4.37, HBA 8, HBD 1, PSA 109.39, QED 0.58
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1
InChIKey: GGCSSNBKKAUURC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes.
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 386.56, ALogP 4.21, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
InChIKey: ASUTZQLVASHGKV-JDFRZJQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): O=C1C2C(C(=O)N1CCCCN1CCN(c3ncccn3)CC1)[C@H]1CC[C@@H]2C1
InChIKey: CEIJFEGBUDEYSX-OQSMONGASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 383.5, ALogP 1.41, HBA 6, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(O)cc3c2OCCC3)cc1
InChIKey: ZGICPBLSOPGEDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.271 nM (pChEMBL 9.569999694824219)
Descriptors: MW 371.48, ALogP 3.72, HBA 5, HBD 2, PSA 59.95, QED 0.62
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)NC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIKey: XAWFXPQSFJZXGZ-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 454.68, ALogP 5.83, HBA 4, HBD 1, PSA 75.71, QED 0.51
Compound (SMILES): NC12CC3CC(CC(C3)C1)C2
InChIKey: DKNWSYNQZKUICI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 151.25, ALogP 1.91, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: VREFGVBLTWBCJP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.77, ALogP 3.58, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)OC1[C@@H](C(C)C)CCC[C@H]1C(C)C
InChIKey: JSNZZPRQHBHKNX-DETIRCLXSA-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 467.67, ALogP 6.38, HBA 5, HBD 1, PSA 81.7, QED 0.48
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)OC1[C@H](C(C)C)CCC[C@H]1C(C)C
InChIKey: JSNZZPRQHBHKNX-PMACEKPBSA-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 467.67, ALogP 6.38, HBA 5, HBD 1, PSA 81.7, QED 0.48
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIKey: HNROJDRADGLLPP-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 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 467.41, ALogP 5.04, HBA 5, HBD 1, PSA 81.7, QED 0.37
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)Oc1c(F)cccc1F
InChIKey: NJNUKOMPSFBSPF-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 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 413.44, ALogP 4.62, HBA 5, HBD 1, PSA 81.7, QED 0.75
Compound (SMILES): CCCCCCCCN(CCCCCCCC)S(=O)(=O)NC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIKey: LGWBLLOFQGMKNT-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 566.89, ALogP 8.95, HBA 4, HBD 1, PSA 75.71, QED 0.19
Compound (SMILES): Nc1ccccn1
InChIKey: ICSNLGPSRYBMBD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 94.12, ALogP 0.66, HBA 2, HBD 1, PSA 38.91, QED 0.51
Compound (SMILES): COc1cccc(OC)c1OC(=O)[N-]S(=O)(=O)Oc1c(C(C)C)cccc1C(C)C.[Na+]
InChIKey: JGXNVEOFNVZEJQ-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 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 437.51, ALogP 4.36, HBA 7, HBD 1, PSA 100.16, QED 0.65
Compound (SMILES): CCCCCCN(CCCCCC)S(=O)(=O)NC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIKey: PKGCOALCRPADMQ-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 510.79, ALogP 7.39, HBA 4, HBD 1, PSA 75.71, QED 0.28
Compound (SMILES): O=C(O)[C@H]1C[C@@H](CP(=O)(O)O)CCN1
InChIKey: LPMRCCNDNGONCD-NTSWFWBYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 223.16, ALogP -0.38, HBA 3, HBD 4, PSA 106.86, QED 0.49
Compound (SMILES): CCCCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: OBOHWJBYXZNLJD-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its ability to displace [3H]8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 369.49, ALogP 1.34, HBA 5, HBD 2, PSA 101.73, QED 0.72
Compound (SMILES): CCCCCCNS(=O)(=O)NC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIKey: WKQOIHQKAIOSOO-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 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 426.62, ALogP 5.09, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): CCCCCCCCCCCCOC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: LGADWTCPZGRHMW-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): Cc1cc(C(C)(C)C)c(OC(=O)NS(=O)(=O)N(C(C)C)C(C)C)c(C(C)(C)C)c1
InChIKey: LSJQBYXYZMIDRU-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 426.62, ALogP 5.04, HBA 4, HBD 1, PSA 75.71, QED 0.72
Compound (SMILES): Oc1ccccn1
InChIKey: UBQKCCHYAOITMY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to 15N-labeled FKBP51 (1 to 140 residues) (unknown origin) expressed in Escherichia coli OD2N by two-dimensional 1H/15N HSQC NMR spectroscopy
Measurement: Kd = 1300000 nM (pChEMBL 2.890000104904175)
Descriptors: MW 95.1, ALogP 0.79, HBA 2, HBD 1, PSA 33.12, QED 0.52
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)NC1c2ccccc2-c2ccccc21
InChIKey: CXDMQOFZAICLGC-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 4.599999904632568)
Descriptors: MW 463.6, ALogP 5.66, HBA 3, HBD 3, PSA 87.3, QED 0.44
Compound (SMILES): Oc1nc2ccccc2nc1O
InChIKey: ABJFBJGGLJVMAQ-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 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 162.15, ALogP 1.04, HBA 4, HBD 2, PSA 66.24, QED 0.61
Compound (SMILES): Cc1cc(C)c(C)c(OC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c1C
InChIKey: YAGIEQJNCBEHIF-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 433.57, ALogP 5.58, HBA 5, HBD 1, PSA 81.7, QED 0.64
Compound (SMILES): Cc1cccc(C)c1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: PJJPJMLZOBNZMK-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