lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(C2NCCc3ccsc32)cc1
InChIKey: IQLLTWUYCZCIMV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibition of [3H]1-[1-(2-thienyl) piperidine ([3H]TCP) binding to PCP receptor
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 215.32, ALogP 2.98, HBA 2, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): c1csc(C2(N3CCCCC3)CCCCC2)c1
InChIKey: JUZZEWSCNBCFRL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of specific binding of [125I]PIPAG to sigma receptor in Guinea pig brain membranes
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 249.42, ALogP 4.39, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C=CCN1CC[C@]2(C)c3ccccc3CC1[C@@H]2C
InChIKey: DCDPEUIZVWTSCT-KAKCIXEOSA-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 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 241.38, ALogP 3.4, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: PYVNEEKPCDOMIN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 223.32, ALogP 3.24, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): c1ccc(-c2cccc3c2CNCC3)cc1
InChIKey: MELFXSDLADDYAB-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 209.29, ALogP 3, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): c1ccc(C2CNCc3ccccc32)cc1
InChIKey: OSZMNJRKIPAVOS-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 209.29, ALogP 2.92, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): COc1ccc(CN(CCN(C)CCCCCCCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)c2ccccn2)cc1
InChIKey: UMNFRBCAPUJRHJ-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 756.9, ALogP 8.08, HBA 9, HBD 3, PSA 145.44, QED 0.05
Compound (SMILES): COc1ccc(CN(CCN(C)CCCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)c2ccccn2)cc1
InChIKey: VNUWOUCEBGHEKF-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 700.79, ALogP 6.52, HBA 9, HBD 3, PSA 145.44, QED 0.08
Compound (SMILES): COc1ccc(CN(CCN(C)CCCCCCCCNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c2ccccn2)cc1
InChIKey: RMABJXDRZPHEJF-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 = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 756.9, ALogP 8.08, HBA 9, HBD 3, PSA 145.44, QED 0.05
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](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: DHGFBWWCNOAUHG-HQEJJGHVSA-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 = 215.24 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1772.15
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)CCNC(=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: ZJRMFQRVTJTWJC-UFLOQYJOSA-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 = 176.99 nM (pChEMBL 6.75)
Descriptors: MW 1786.17
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1
InChIKey: RGFJPHVCLXSEHE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 499.66, ALogP 5.38, HBA 3, HBD 3, PSA 83.22, QED 0.39
Compound (SMILES): CCCCCCCCCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BCRHIOMGOHZPSX-GOSISDBHSA-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 439.62, ALogP 3.29, HBA 5, HBD 2, PSA 101.73, QED 0.46
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCC2
InChIKey: YLIBXJUYQINVGV-CYBMUJFWSA-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 308.81, ALogP 2.49, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CN(C/C=C\c1ccccc1)Cc1cccc2ccccc12
InChIKey: OZGNYLLQHRPOBR-FLIBITNWSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.41, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): C=CCN1CCc2ccccc2C1c1ccc2ccccc2c1
InChIKey: SBESABWHGVVXIJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 299.42, ALogP 4.97, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)C1c2sccc2CCN1C
InChIKey: QKQIZBXKGOBGFZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibition of [3H]1-[1-(2-thienyl) piperidine ([3H]TCP) binding to PCP receptor
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 195.33, ALogP 2.93, HBA 2, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): C=CCN1CCc2ccsc2C1C(C)C
InChIKey: IUOZYCSUAHKCCP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibition of [3H]1-[1-(2-thienyl) piperidine ([3H]TCP) binding to PCP receptor
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 221.37, ALogP 3.49, HBA 2, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCN1CCc2ccsc2C1C(C)C
InChIKey: HDKWPALIOLJGEH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibition of [3H]1-[1-(2-thienyl) piperidine ([3H]TCP) binding to PCP receptor
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 209.36, ALogP 3.32, HBA 2, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): c1ccc(C2Cc3ccccc3CN2)cc1
InChIKey: RFLDHZLAQOBNRW-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 209.29, ALogP 3.07, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CC(C)C1NCCc2ccsc21
InChIKey: ZCNMMQMJTOQMAF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibition of [3H]1-[1-(2-thienyl) piperidine ([3H]TCP) binding to PCP receptor
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 181.3, ALogP 2.59, HBA 2, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): c1ccc2c(c1)CCNC2C1CCCCC1
InChIKey: OMYOTQLWOQIIKW-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 215.34, ALogP 3.45, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CC(C)CC1NCCc2ccccc21
InChIKey: LCDYBYNFNGTEKK-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 189.3, ALogP 2.92, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIKey: FJIKWRGCXUCUIG-UHFFFAOYSA-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 335.19, ALogP 3.13, HBA 3, HBD 1, PSA 52.9, QED 0.87
Compound (SMILES): CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: BYPFEZZEUUWMEJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 278.31, ALogP 0.19, HBA 7, HBD 0, PSA 78.89, QED 0.73
Compound (SMILES): CCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C
InChIKey: AHCLBNDBOQTPGQ-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its ability to displace [3H]spiperone from D2 dopamine receptor isolated from the striata of male Wistar rats
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 365.91, ALogP 3.16, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): CC1Cc2ccccc2C(C)N1
InChIKey: OASVVFGGGPJVPM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 161.25, ALogP 2.28, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccn1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: NKYZCEZHCWDFSL-QCYKOXEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 769.86, ALogP -2.27, HBA 11, HBD 10, PSA 314.13, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: SNPUAPGFHRJGOV-UAKCFMCSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 774.9, ALogP -1.6, HBA 11, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): C=CCN1CCc2ccsc2C1c1ccccc1
InChIKey: UBDQPOLNVONQDR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.39, ALogP 3.88, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(C)C1NCCc2ccccc21
InChIKey: ZGSAVXFMPOZYTJ-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 175.27, ALogP 2.53, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): CN1CC[C@@H]2CCc3cc[n+]([BH2-]C#N)cc3[C@@H]21
InChIKey: RMZBFAYJNSPNBO-WCQYABFASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Affinity for alpha-7 neuronal nicotinic acetylcholine receptor subtype determined by inhibition of [3H]-MLA binding to rat brain membranes
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 227.12
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+]([BH2-]C#N)c1
InChIKey: SSJYJFFFLMEYNY-NSHDSACASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Affinity for alpha-7 neuronal nicotinic acetylcholine receptor subtype determined by inhibition of [3H]-MLA binding to rat brain membranes
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 201.08
Compound (SMILES): CN(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: KRMDCWKBEZIMAB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: K+ channel blocking activity in human embryonic kidney cells expressing HERG Kv11.1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 277.41, ALogP 4.17, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CC(C)(C)NC(Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1)=C(C#N)C#N
InChIKey: JEJFHDDECMACOD-SSDVNMTOSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.52, ALogP 4.83, HBA 6, HBD 3, PSA 121.83, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O
InChIKey: KVSKGMLNBAPGKH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 449.92, ALogP 4.93, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): O=C1N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(O)[C@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: WIIQUNKZBRRRAT-KYJUHHDHSA-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 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 476.62, ALogP 5.71, HBA 2, HBD 1, PSA 43.78, QED 0.35
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: KQKPFRSPSRPDEB-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 295.41, ALogP 1.32, HBA 3, HBD 2, PSA 65.2, QED 0.84
Compound (SMILES): CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells by confocal microscopy
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): N#CN/C(=N/C1CC1)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: IMMNAXXZSBKGMT-DNTJNYDQSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 389.46, ALogP 3.77, HBA 4, HBD 3, PSA 110.4, QED 0.21
Compound (SMILES): N#CN/C(=N/C1CCCC1)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: JLQUGIOTHHQRSB-WSDLNYQXSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 417.51, ALogP 4.55, HBA 4, HBD 3, PSA 110.4, QED 0.19
Compound (SMILES): CC(C)C/N=C(/NC(N)=O)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: HTEXFAJUBRSJDG-KEBDBYFISA-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 423.52, ALogP 3.86, HBA 4, HBD 4, PSA 129.7, QED 0.28
Compound (SMILES): N/C(=N/C1CCCC1)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: OOMKHQOWMHCVHB-CIAFOILYSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 392.5, ALogP 4.44, HBA 3, HBD 3, PSA 100.6, QED 0.35
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(N/C(=C/[N+](=O)[O-])NC2CCCCC2)c1
InChIKey: AYMZVORQEONTPY-DOWPPDCRSA-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 450.54, ALogP 5.18, HBA 6, HBD 3, PSA 117.39, QED 0.25
Compound (SMILES): CSCc1noc(C2CN=CNC2)n1.O=C(O)C(F)(F)F
InChIKey: QLALQCQVMXPLIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Tested against Muscarinic acetylcholine receptor M1 expressed in A9 L cell line
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 212.28, ALogP 0.65, HBA 6, HBD 1, PSA 63.31, QED 0.8
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C)cc1
InChIKey: ZHROATGUFVHNPC-LJXGPVSSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 782.9, ALogP -1.35, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CN1CC[C@H]2CCc3ncccc3[C@H]21
InChIKey: IWIBAQWOZHPVCE-SKDRFNHKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Affinity for alpha-7 neuronal nicotinic acetylcholine receptor subtype determined by inhibition of [3H]-MLA binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 188.27, ALogP 2.02, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): CCCCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C
InChIKey: AHCLBNDBOQTPGQ-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for Dopamine receptor D2 by displacement of [3H]-spiperone
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 365.91, ALogP 3.16, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: UREBDLICKHMUKA-DVTGEIKXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone)
Measurement: IC50 = 7.735 nM (pChEMBL 8.109999656677246)
Descriptors: MW 392.47, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): CC(C)CC/N=C(/NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: JIOGHZHDRQMSBB-LSHDLFTRSA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 419.53, ALogP 4.65, HBA 4, HBD 3, PSA 110.4, QED 0.17
Compound (SMILES): CC(C)/N=C(/NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: QOIVFTOIMRANMQ-KEBDBYFISA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 391.48, ALogP 4.02, HBA 4, HBD 3, PSA 110.4, QED 0.21
Compound (SMILES): CC(C)(C)/N=C(\NC#N)Nc1cccc(/C(=N\OCCCCC(=O)O)c2cccnc2)c1
InChIKey: AKUSUAZJHUIURR-XHLNEMQHSA-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 436.52, ALogP 3.74, HBA 6, HBD 3, PSA 131.99, QED 0.14
Compound (SMILES): N#CN/C(=N/Cc1ccccc1)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: KEKQERHYRPEXLS-ZMOGYAJESA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 439.52, ALogP 4.81, HBA 4, HBD 3, PSA 110.4, QED 0.15
Compound (SMILES): COC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CCC1N2C
InChIKey: XSYGBVSQKPLETJ-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 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
InChIKey: IYIKLHRQXLHMJQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Concentration required to inhibit 50% of binding of [125I]-T3 to human Thyroid hormone receptor alpha-1 in CHO-K1 cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1
InChIKey: IDBPHNDTYPBSNI-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 = 8.21 nM (pChEMBL 8.09000015258789)
Descriptors: MW 416.53, ALogP 1.38, HBA 8, HBD 0, PSA 85.49, QED 0.61
Compound (SMILES): C/N=C(/NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: XYEOSUOFNKZBKV-GIJQJNRQSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 363.42, ALogP 3.24, HBA 4, HBD 3, PSA 110.4, QED 0.23
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: LGHLGTHRJNIRCA-ZXKDJJQISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 485.01, ALogP 4.94, HBA 4, HBD 2, PSA 96.36, QED 0.38
Compound (SMILES): N#CN/C(N)=N\c1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: TXKRKUVUYCOYKP-CAOOACKPSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 349.39, ALogP 2.79, HBA 4, HBD 3, PSA 124.39, QED 0.23
Compound (SMILES): CC(C)C/N=C(\Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1)Nc1nn[nH]n1
InChIKey: JAANHRCZVHDEGF-KEBDBYFISA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.53, ALogP 3.82, HBA 6, HBD 4, PSA 141.07, QED 0.21
Compound (SMILES): CSc1cc(C(=O)NC[C@H]2CCCN2Cc2ccccc2)c2c(c1)N(C)CCO2
InChIKey: LGVVEFQWWBTSHP-GOSISDBHSA-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 411.57, ALogP 3.63, HBA 5, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: XOFYZVNMUHMLCC-ZPOLXVRWSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.43, ALogP 1.77, HBA 5, HBD 2, PSA 91.67, QED 0.78
Compound (SMILES): CC(C)(C)/N=C(\NC#N)Nc1cccc(/C(=C\CCCCCC(=O)O)c2cccnc2)c1
InChIKey: DSIPHKLHGKYYCB-LPYMAVHISA-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 433.56, ALogP 5.19, HBA 4, HBD 3, PSA 110.4, QED 0.17
Compound (SMILES): CC(C)(C)/N=C(\NC#N)Nc1cccc(/C(=C\CCCCC(=O)O)c2cccnc2)c1
InChIKey: HGBRWNLDWJPLCR-CIAFOILYSA-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 419.53, ALogP 4.8, HBA 4, HBD 3, PSA 110.4, QED 0.19
Compound (SMILES): CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1
InChIKey: XSVMFMHYUFZWBK-NSHDSACASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 5 mins by Ellman's method
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 250.34, ALogP 2.76, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1)NCCCCNC(=O)Nc1ccccc1Cl
InChIKey: MCGQZPBZSRMELE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound was evaluated for the binding affinity towards rat pancreatic Cholecystokinin type A receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 767.37, ALogP 7.12, HBA 5, HBD 6, PSA 153.45, QED 0.07
Compound (SMILES): COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
InChIKey: PNVNVHUZROJLTJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 277.41, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): COc1cc(C(C)(C)C)c(OC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)(C)C)c1
InChIKey: FPAYIQXVZJIBQY-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 519.7, ALogP 6.95, HBA 6, HBD 1, PSA 90.93, QED 0.43
Compound (SMILES): c1ccc2c(c1)CCNC2c1ccc2ccccc2c1
InChIKey: SHYCQJHQMRTEAM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.35, ALogP 4.07, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): Clc1ccc(C2NCCc3ccccc32)cc1
InChIKey: UIBYAOPNXNPUEU-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 243.74, ALogP 3.58, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): COCc1noc(C2CN=CNC2)n1.O=C(O)C(F)(F)F
InChIKey: MMHPPEHLIVWCHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERZ3
Assay: Tested against Muscarinic acetylcholine receptor M3 expressed in A9 L cell line
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 196.21, ALogP -0.07, HBA 6, HBD 1, PSA 72.54, QED 0.73
Compound (SMILES): CN1CCOc2c(C(=O)NC[C@H]3CCCN3CCc3ccccc3)cc(Cl)cc21
InChIKey: ZIGNSANQGXWXBU-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for Dopamine receptor D2 by displacement of [3H]-spiperone
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 413.95, ALogP 3.61, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CN1CCOc2c(C(=O)NC[C@@H]3CCCN3CCc3ccccc3)cc(Cl)cc21
InChIKey: ZIGNSANQGXWXBU-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for Dopamine receptor D2 by displacement of [3H]-spiperone
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.95, ALogP 3.61, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CCCCN1CCC[C@H]1CNC(=O)c1cc(SC)cc2c1OCCN2C
InChIKey: SZKKGHLUAWSFSZ-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 377.55, ALogP 3.23, HBA 5, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HBOMLICNUCNMMY-XLPZGREQSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: In Vitro inhibition of Thymidine Monophosphatase Kinase of Mycobacterium tuberculosis (TMPKm)
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.24, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: BCEHBSKCWLPMDN-MGPLVRAMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.32, ALogP 2.18, HBA 6, HBD 1, PSA 76.72, QED 0.76
Compound (SMILES): CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
InChIKey: MBUVEWMHONZEQD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.91, ALogP 4.3, HBA 4, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): CCCCCCCCCCCCOS(=O)(=O)NC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIKey: CUGUAVRIHDMHEF-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 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 511.77, ALogP 7.86, HBA 5, HBD 1, PSA 81.7, QED 0.26
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C.[Na+]
InChIKey: ZORKHZPFYKZVNI-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 411.61, ALogP 5.2, HBA 3, HBD 2, PSA 78.51, QED 0.53
Compound (SMILES): C=CCN1CCc2ccccc2C1c1ccccc1
InChIKey: PSARTERNWYGCNM-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 249.36, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): c1ccc(C2NCCc3ccccc32)cc1
InChIKey: PRTRSEDVLBBFJZ-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 209.29, ALogP 2.92, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): c1ccc(C2NCc3ccccc32)cc1
InChIKey: AKVCHYGHEAZANX-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.26, ALogP 2.88, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): NC(C(=O)O)c1ccc(CP(=O)(O)O)cc1
InChIKey: JNZBIEKQOFEXIO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Dissociation constant against N-methyl-D-aspartate glutamate receptor using [3H]CPP binding was determined
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 245.17, ALogP 0.45, HBA 3, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): NC1(C(=O)O)CC(=CP(=O)(O)O)C1
InChIKey: TUMBRQYLINUHAB-ARJAWSKDSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Effective concentration against rat Metabotropic glutamate receptor 4
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 207.12, ALogP -0.38, HBA 3, HBD 4, PSA 120.85, QED 0.46
Compound (SMILES): CCCC#Cc1noc(C2CN=CNC2)n1.O=C(O)C(F)(F)F
InChIKey: YHHMFQRQKZKOQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Binding affinity (high) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-S
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 218.26, ALogP 0.94, HBA 5, HBD 1, PSA 63.31, QED 0.75
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: STGKSWSPWGABMM-YNTMFAKQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 775.89, ALogP -2.21, HBA 12, HBD 10, PSA 314.13, QED 0.06
Compound (SMILES): CCCCN1CCC[C@@H]1CNC(=O)c1cc(SC)cc2c1OCCN2C
InChIKey: SZKKGHLUAWSFSZ-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 377.55, ALogP 3.23, HBA 5, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
InChIKey: WIIZWVCIJKGZOK-RKDXNWHRSA-N
Target: Methionine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GW9
Assay: Inhibition of mitochondrial MetRS-mediated mitochondrial protein synthesis in human HepG2 cells measured after 6 days by ELISA
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.13, ALogP 0.91, HBA 5, HBD 3, PSA 112.7, QED 0.41
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(N)cc1
InChIKey: REQCZEXYDRLIBE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 235.33, ALogP 1.34, HBA 3, HBD 2, PSA 58.36, QED 0.73
Compound (SMILES): CNCC[C@@H](Oc1ccccc1C)c1ccccc1
InChIKey: VHGCDTVCOLNTBX-QGZVFWFLSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.36, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CN1CCOc2c(C(=O)NC[C@@H]3CCCN3Cc3ccccc3)cc(Cl)cc21
InChIKey: QWVSEPFYQZBQPE-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 399.92, ALogP 3.56, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
InChIKey: GOEMGAFJFRBGGG-UHFFFAOYSA-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 336.43, ALogP 2.37, HBA 5, HBD 3, PSA 87.66, QED 0.57
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(C(C)(C)C)cc1
InChIKey: FIUYJLCASFMHJV-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 270.38, ALogP 3.17, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(C)cc1
InChIKey: BGGIEUCLTOKUIN-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 228.3, ALogP 2.18, HBA 4, HBD 2, PSA 77.82, QED 0.83
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Br)cc1
InChIKey: QBWDUOPHQODKEA-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 293.17, ALogP 2.63, HBA 4, HBD 2, PSA 77.82, QED 0.89
Compound (SMILES): Cc1ccc(C2NCCc3ccccc32)cc1
InChIKey: OMRKUZDQUXNJDA-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 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 223.32, ALogP 3.23, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CCN1CCc2ccccc2C1c1ccccc1
InChIKey: KMXYENPKWAYWQL-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 237.35, ALogP 3.65, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COc1ccc(CN(CCN(C)CCN)c2ccccn2)cc1
InChIKey: LAGKZORWQABGEE-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 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 314.43, ALogP 1.99, HBA 5, HBD 1, PSA 54.62, QED 0.77
Compound (SMILES): COc1ccc(CN(CCN(C)CCNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c2ccccn2)cc1
InChIKey: JUBIZZJGPDRTNO-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 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 672.74, ALogP 5.74, HBA 9, HBD 3, PSA 145.44, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: KPKLKHNZIHLGRE-YNTMFAKQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 758.83, ALogP -2.94, HBA 11, HBD 11, PSA 329.92, QED 0.06
Compound (SMILES): CN1CC[C@H]2CCc3c(ccc[n+]3[BH2-]C#N)[C@H]21
InChIKey: ZYFUAZWXNZFQOD-MFKMUULPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Affinity for alpha-7 neuronal nicotinic acetylcholine receptor subtype determined by inhibition of [3H]-MLA binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 227.12
Compound (SMILES): c1cc2c(cn1)[C@@H]1NCC[C@@H]1CC2
InChIKey: LLDCTTGZSWUYBM-GXSJLCMTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Affinity for alpha-7 neuronal nicotinic acetylcholine receptor subtype determined by inhibition of [3H]-MLA binding to rat brain membranes
Measurement: Ki = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 174.25, ALogP 1.68, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): CC(CN1c2ccccc2Sc2ccccc21)N(C)C
InChIKey: PWWVAXIEGOYWEE-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 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: OIGNJSKKLXVSLS-VWUMJDOOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 360.45, ALogP 1.56, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): CSc1cc(C(=O)NC[C@@H]2CCCN2Cc2ccccc2)c2c(c1)N(C)CCO2
InChIKey: LGVVEFQWWBTSHP-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 411.57, ALogP 3.63, HBA 5, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CN1CCOc2c(C(=O)NC[C@H]3CCCN3Cc3ccccc3)cc(Cl)cc21
InChIKey: QWVSEPFYQZBQPE-GOSISDBHSA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 399.92, ALogP 3.56, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C
InChIKey: BKZJUXQQYKNDDO-CYBMUJFWSA-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 337.85, ALogP 2.38, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): C[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.[I-]
InChIKey: SHVVOGYMOKHKHG-UHFFFAOYSA-M
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.91, ALogP 5.04, HBA 2, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCCCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc2c1OCCN2C
InChIKey: IHHMITAGSZTQGQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its ability to displace [3H]spiperone from D2 dopamine receptor isolated from the striata of male Wistar rats
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 410.54, ALogP 1.16, HBA 6, HBD 2, PSA 104.97, QED 0.7
Compound (SMILES): CCCCN1CCCC1CNC(=O)c1cccc2c1OCCN2C
InChIKey: OHLTTZFTUSNLCS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its ability to displace [3H]spiperone from D2 dopamine receptor isolated from the striata of male Wistar rats
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 331.46, ALogP 2.51, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CCCCCCCCCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C
InChIKey: OIRVABZCOMKCDZ-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its ability to displace [3H]spiperone from D2 dopamine receptor isolated from the striata of male Wistar rats
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.04, ALogP 5.11, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): CCCCCCCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C
InChIKey: OIRVABZCOMKCDZ-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its ability to displace [3H]spiperone from D2 dopamine receptor isolated from the striata of male Wistar rats
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 436.04, ALogP 5.11, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): CC(CN(C)C)CN1c2ccccc2CCc2ccccc21
InChIKey: ZSCDBOWYZJWBIY-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells by confocal microscopy
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 294.44, ALogP 4.12, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N(C1CCCCC1)C1CCCCC1
InChIKey: HZILKBOATJZGNW-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 463.69, ALogP 6.27, HBA 3, HBD 2, PSA 78.51, QED 0.5