lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCN(CCC2CCCCN2S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: BDPXTGHWVMUJCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity towards 5-HT1F (human cloned receptor) in CHO cells using [3H]5-HT as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 400.59, ALogP 4.51, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccccc2)Sc2c(Cl)cccc2-n2cccc21
InChIKey: VCZPXCAFIGMLIM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-Ro- 5-4864 from rat adrenal peripheral-type benzodiazepine receptor (PBR)
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 396.9, ALogP 5.76, HBA 4, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
InChIKey: YBJANOUTWRTBDK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHFR)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 339.4, ALogP 2.45, HBA 7, HBD 2, PSA 99.52, QED 0.74
Compound (SMILES): CSc1ccccc1NCC1=NCCN1
InChIKey: YGIWTZGEYHABOR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against cloned human alpha-1A-adrenoceptor receptors expressed in rat-1 fibroblasts
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 221.33, ALogP 1.82, HBA 4, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): CCCNC(=O)c1ccccc1NCc1c[nH]cn1
InChIKey: JFEAROLAZKGICP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against cloned human alpha-1A-adrenoceptor receptors expressed in rat-1 fibroblasts
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 258.32, ALogP 2.16, HBA 3, HBD 3, PSA 69.81, QED 0.74
Compound (SMILES): Cc1cccc([N+](=O)[O-])c1
InChIKey: QZYHIOPPLUPUJF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 137.14, ALogP 1.9, HBA 2, HBD 0, PSA 43.14, QED 0.44
Compound (SMILES): c1ccc(-c2ccccc2OCc2c[nH]cn2)cc1
InChIKey: MKCFTZDMTGUFFC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against cloned human alpha-1A-adrenoceptor receptors expressed in rat-1 fibroblasts
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 250.3, ALogP 3.66, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccc(N=[N+]=[N-])cc2)Oc2ccccc2-n2cccc21
InChIKey: FMPKONDQOQSCTG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement [3H]-PK 11195 from rat adrenal peripheral-type benzodiazepine receptor (PBR)
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 387.4, ALogP 5.34, HBA 5, HBD 0, PSA 92.46, QED 0.35
Compound (SMILES): c1ccc(-c2cnco2)c(NCC2=NCCN2)c1
InChIKey: HKSACLQULUKEGB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against human Alpha-1D adrenergic receptor expressed in rat-1 fibroblasts
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 242.28, ALogP 1.76, HBA 5, HBD 2, PSA 62.45, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1
InChIKey: MCSWSPNUKWMZHM-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrix metalloprotease-7 (MMP-7).
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 513.59, ALogP 1.26, HBA 8, HBD 2, PSA 142.55, QED 0.42
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1
InChIKey: YCXFHPUBGMMWJQ-PMERELPUSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 516.6, ALogP 5.52, HBA 4, HBD 2, PSA 90.87, QED 0.33
Compound (SMILES): CN1C(=O)N(C[C@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C
InChIKey: GFUITADOEPNRML-SJORKVTESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 436.55, ALogP 1.99, HBA 5, HBD 2, PSA 110.26, QED 0.36
Compound (SMILES): O=C(C[C@H](CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JXAGDPXECXQWBC-LJQANCHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin) assessed as inhibition constant
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.92, ALogP 6.07, HBA 3, HBD 1, PSA 54.37, QED 0.36
Compound (SMILES): COc1c([C@H](CC(C)C)OC(C)=O)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2
InChIKey: NUYFKDBCHFKOBT-IBGZPJMESA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77760
Assay: Inhibition of African green monkey SOAT1 expressed in CHO cell microsomal fractions assessed as reduction in neutral lipid synthesis incubated for 6 hrs using [1-14C]oleoyl-CoA by thin-layer chromatography
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 414.45, ALogP 4.82, HBA 7, HBD 1, PSA 91.29, QED 0.7
Compound (SMILES): C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIKey: IAIDUHCBNLFXEF-MNEFBYGVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.56, ALogP 4.04, HBA 5, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O
InChIKey: UWWDHYUMIORJTA-HSQYWUDLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 498.58, ALogP 2.58, HBA 7, HBD 2, PSA 114.4, QED 0.45
Compound (SMILES): N#Cc1ccc(CCOC(=O)N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: JJKPSOUEWPDPFS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine receptor D3
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 503.59, ALogP 5.75, HBA 4, HBD 0, PSA 56.57, QED 0.37
Compound (SMILES): CN1C(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: NFHRQQKPEBFUJK-QHCPKHFHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from rat pancreatic tissue
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 408.46, ALogP 3.74, HBA 3, HBD 2, PSA 77.56, QED 0.54
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1
InChIKey: YFDSDRDMDDGDFC-HOQQKOLYSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: In vitro inhibitory concentration against rat plasma renin at pH 7.4
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 705.99, ALogP 2.83, HBA 9, HBD 4, PSA 152.17, QED 0.2
Compound (SMILES): COc1cccc(-c2cc(O)c3cc(NC(C)=O)ccc3n2)c1
InChIKey: XMMCHNWXMDDRGJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.34, ALogP 3.57, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1
InChIKey: KXNPVXPOPUZYGB-IOVMHBDKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 508.65, ALogP 0.91, HBA 6, HBD 6, PSA 177.71, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: PCJGZPGTCUMMOT-ISULXFBGSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Displacement of [125I]neurotensin from rat NTS2 receptor expressed in CHO-K1 cells by competitive binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1672.95
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1cc3c(cc1Cl)OCO3)CC2
InChIKey: QATNQFJQXRFOHL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine receptor D3
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 399.88, ALogP 3, HBA 5, HBD 1, PSA 54.04, QED 0.86
Compound (SMILES): N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
InChIKey: CDPROXZBMHOBTQ-SJORKVTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibitory activity against thrombin (IIa)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.57, ALogP 0.37, HBA 5, HBD 6, PSA 160.64, QED 0.15
Compound (SMILES): N#Cc1ccc(CCOC(=O)N2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: UQMFUNLNAONENR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of human 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 377.49, ALogP 3.49, HBA 4, HBD 0, PSA 56.57, QED 0.74
Compound (SMILES): CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: YDZYKNJZCVIKPP-VWLOTQADSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cell line
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 498.59, ALogP 4.07, HBA 6, HBD 3, PSA 115.79, QED 0.47
Compound (SMILES): CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O
InChIKey: UNFWWIHTNXNPBV-WXKVUWSESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.35, ALogP -2.93, HBA 9, HBD 5, PSA 129.51, QED 0.36
Compound (SMILES): O=C(CCCc1ccccc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: VGBOISIRCIDEGP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine receptor D3
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 476.61, ALogP 6.04, HBA 2, HBD 0, PSA 23.55, QED 0.36
Compound (SMILES): CCOc1ccc(CCNC(=O)N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: NFBNIRNKYJTDIE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of human dopamine receptor D1
Measurement: IC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 521.65, ALogP 5.85, HBA 3, HBD 1, PSA 44.81, QED 0.34
Compound (SMILES): CCOc1ccc(CCOC(=O)N2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: FOQLLAFYKYEUAL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of sigma receptor
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 396.53, ALogP 4.01, HBA 4, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C(CCc1ccc(F)cc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MUAYITOFLINYIL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine receptor D3
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 480.57, ALogP 5.79, HBA 2, HBD 0, PSA 23.55, QED 0.39
Compound (SMILES): O=C(OCCc1ccc(F)cc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: NEUFWHZAVWYYSZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine receptor D3
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 496.57, ALogP 6.01, HBA 3, HBD 0, PSA 32.78, QED 0.36
Compound (SMILES): O=C(O)c1cc(Cc2ccc(O)c(C(=O)O)c2)ccc1O
InChIKey: JWQFKVGACKJIAV-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 288.25, ALogP 2.08, HBA 4, HBD 4, PSA 115.06, QED 0.68
Compound (SMILES): CCCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: IHGFBAKIGVPJDC-DGCGVQPYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition against sigma receptor using displacement of 3 nM [3H]pentazocine in homogenate of guinea pig brain cerebellum
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 343.56, ALogP 5.67, HBA 2, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): CCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: KRRIOBULVTVQLP-OWHMDLSXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition against sigma receptor using displacement of 3 nM [3H]pentazocine in homogenate of guinea pig brain cerebellum
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 329.53, ALogP 5.28, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): CNC(=O)C(NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-JKIOLJMWSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8 (MMP-8).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1
InChIKey: HMVKGJOHYRCQRV-XNTDXEJSSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.28, ALogP 3.14, HBA 5, HBD 2, PSA 87.76, QED 0.51
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2
InChIKey: DXESFJJJWBHLJX-NCMRHJMASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition against sigma receptor using displacement of 3 nM [3H]pentazocine in homogenate of guinea pig brain cerebellum
Measurement: Ki = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 217.31, ALogP 2.2, HBA 2, HBD 2, PSA 32.26, QED 0.7
Compound (SMILES): C(#Cc1ccc2[nH]ncc2c1)CN1CCC(Cc2ccccc2)CC1
InChIKey: KIDRVLWOPFGWLW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2A NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.45, ALogP 3.87, HBA 2, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): CCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: QFTVLWSOZNQXAE-SVPGJFCKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition against sigma receptor using displacement of 3 nM [3H]pentazocine in homogenate of guinea pig brain cerebellum
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 315.5, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CCCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: IHGFBAKIGVPJDC-APBNVXTGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition against sigma receptor using displacement of 3 nM [3H]pentazocine in homogenate of guinea pig brain cerebellum
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 343.56, ALogP 5.67, HBA 2, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: NDQIPMDOGHILHE-UXUJTPOBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of human [125I]PYY from NPY2 receptor expressed in human KAN-TS cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1931.24
Compound (SMILES): CCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: QFTVLWSOZNQXAE-GSZILNDISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition against sigma receptor using displacement of 3 nM [3H]pentazocine in homogenate of guinea pig brain cerebellum
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 315.5, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CCCCCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: XPPRDCVATUTJON-LVYUKURTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat brain, using [3H](-)-sulpiride as radioligand.
Measurement: Ki = 2533 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.45, ALogP 4.11, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCCCCCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: ZGKAPJYBJLXXMX-CSKFVBRQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition against sigma receptor using displacement of 3 nM [3H]pentazocine in homogenate of guinea pig brain cerebellum
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 301.47, ALogP 4.5, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: KRRIOBULVTVQLP-UCLFCPHBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition against sigma receptor using displacement of 3 nM [3H]pentazocine in homogenate of guinea pig brain cerebellum
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 329.53, ALogP 5.28, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): CCCCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: DDQBFKNOKOZBQK-IUFWLTQMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition against sigma receptor using displacement of 3 nM [3H]pentazocine in homogenate of guinea pig brain cerebellum
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 357.58, ALogP 6.06, HBA 2, HBD 1, PSA 23.47, QED 0.54
Compound (SMILES): CCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: ZMAYVLNGIHEQKO-HAIWGOBWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition against sigma receptor using displacement of 3 nM [3H]pentazocine in homogenate of guinea pig brain cerebellum
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 245.37, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C[C@@H]1C2Cc3ccc(O)cc3[C@]1(C)CCN2C
InChIKey: YGSVZRIZCHZUHB-GIFVDNBISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition against sigma receptor using displacement of 3 nM [3H]pentazocine in homogenate of guinea pig brain cerebellum
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): C[C@@H]1C2Cc3ccc(O)cc3[C@]1(C)CCN2
InChIKey: DXESFJJJWBHLJX-STGJRIPSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition against sigma receptor using displacement of 3 nM [3H]pentazocine in homogenate of guinea pig brain cerebellum
Measurement: Ki = 2733 nM (pChEMBL 5.559999942779541)
Descriptors: MW 217.31, ALogP 2.2, HBA 2, HBD 2, PSA 32.26, QED 0.7
Compound (SMILES): N#Cc1ccc(CCOC(=O)NC2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: GALCSZPFCCZIBC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine transporter
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 517.62, ALogP 6.18, HBA 4, HBD 1, PSA 65.36, QED 0.35
Compound (SMILES): CCCCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: GIRAXIKYUCVHAU-IBAPBDAKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition against sigma receptor using displacement of 3 nM [3H]pentazocine in homogenate of guinea pig brain cerebellum
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 273.42, ALogP 3.72, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: ZEAPGLAZVMAAGJ-SCWIMFDPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition against sigma receptor using displacement of 3 nM [3H]pentazocine in homogenate of guinea pig brain cerebellum
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 259.39, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(NO)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: JJQQOJRGUHNREK-PWNYCUMCSA-N
Target: Arabinose 5-phosphate isomerase KdsD (SINGLE PROTEIN), Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)
UniProt: Q5NGP7
Assay: Inhibition of Francisella tularensis N-terminal hexahistidine-tagged arabinose phosphate isomerase expressed in Escherichia coli BL21(DE3) after 3 hrs
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 231.1, ALogP -2.68, HBA 6, HBD 6, PSA 156.55, QED 0.17
Compound (SMILES): CC(=O)c1sc2nc(-c3cccs3)ccc2c1N
InChIKey: MMKINTDODOUCGX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 7082.27 nM (pChEMBL 5.150000095367432)
Descriptors: MW 274.37, ALogP 3.81, HBA 5, HBD 1, PSA 55.98, QED 0.72
Compound (SMILES): C=CCOC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cccc(O)c1C(=O)OC
InChIKey: JTJBRKLISQICDU-DEOSSOPVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 677.66, ALogP 3.43, HBA 10, HBD 5, PSA 218.1, QED 0.06
Compound (SMILES): CC(=O)O[C@H](COP(=O)(O)O)[C@@H](OC(C)=O)C(=O)NO
InChIKey: KQWSEXYWBMLBQI-RNFRBKRXSA-N
Target: Arabinose 5-phosphate isomerase KdsD (SINGLE PROTEIN), Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)
UniProt: Q5NGP7
Assay: Inhibition of Francisella tularensis N-terminal hexahistidine-tagged arabinose phosphate isomerase expressed in Escherichia coli BL21(DE3) after 3 hrs
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 315.17, ALogP -1.54, HBA 8, HBD 4, PSA 168.69, QED 0.19
Compound (SMILES): CCCCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: DDQBFKNOKOZBQK-NUEBVZBTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition against sigma receptor using displacement of 3 nM [3H]pentazocine in homogenate of guinea pig brain cerebellum
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 357.58, ALogP 6.06, HBA 2, HBD 1, PSA 23.47, QED 0.54
Compound (SMILES): C[C@H]([C@@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-IIBYNOLFSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H](+)-[3H]di-o-tolylguanidine from sigma2 receptor in rat liver membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21
InChIKey: CNWMKSDNKYKWRI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): COc1ccc(CNc2ccc3nc(N)nc(N)c3c2)c(OC)c1OC
InChIKey: HNWYPMQIUVCRED-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 355.4, ALogP 2.43, HBA 8, HBD 3, PSA 117.54, QED 0.62
Compound (SMILES): COc1cc(CNc2ccc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: YYJWQABXDCUJEF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 355.4, ALogP 2.43, HBA 8, HBD 3, PSA 117.54, QED 0.62
Compound (SMILES): COc1cc(OC)c(OC)cc1CNc1ccc2nc(N)nc(N)c2c1
InChIKey: VPSFLLCJENAQMF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 355.4, ALogP 2.43, HBA 8, HBD 3, PSA 117.54, QED 0.62
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2C
InChIKey: YGSVZRIZCHZUHB-WAJWKUKPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition against sigma receptor using displacement of 3 nM [3H]pentazocine in homogenate of guinea pig brain cerebellum
Measurement: Ki = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: ZEAPGLAZVMAAGJ-VUOHQMJNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition against sigma receptor using displacement of 3 nM [3H]pentazocine in homogenate of guinea pig brain cerebellum
Measurement: Ki = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 259.39, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: XPPRDCVATUTJON-CJESRSHOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition against sigma receptor using displacement of 3 nM [3H]pentazocine in homogenate of guinea pig brain cerebellum
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 287.45, ALogP 4.11, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: ZGKAPJYBJLXXMX-VBSNWNEZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition against sigma receptor using displacement of 3 nM [3H]pentazocine in homogenate of guinea pig brain cerebellum
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 301.47, ALogP 4.5, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: GIRAXIKYUCVHAU-VCMPKCBFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition against sigma receptor using displacement of 3 nM [3H]pentazocine in homogenate of guinea pig brain cerebellum
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 273.42, ALogP 3.72, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: ZMAYVLNGIHEQKO-RMZCCROUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition against sigma receptor using displacement of 3 nM [3H]pentazocine in homogenate of guinea pig brain cerebellum
Measurement: Ki = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 245.37, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): COc1ccc(CN(C)c2ccc3nc(N)nc(N)c3c2)c(OC)c1OC
InChIKey: DDNUPTARUMYNAL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 369.43, ALogP 2.46, HBA 8, HBD 2, PSA 108.75, QED 0.68
Compound (SMILES): COc1ccc(CN(C)c2ccc3nc(N)nc(N)c3c2)c(OC)c1
InChIKey: QABCVDFLEMLVBN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 339.4, ALogP 2.45, HBA 7, HBD 2, PSA 99.52, QED 0.74
Compound (SMILES): CC(C)NC[C@H](O)COc1cccc2[nH]ccc12
InChIKey: JZQKKSLKJUAGIC-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 248.33, ALogP 1.91, HBA 3, HBD 3, PSA 57.28, QED 0.73
Compound (SMILES): CN(Cc1cccc2c1CCCC2)c1ccc2nc(N)nc(N)c2c1
InChIKey: TUCQRMDCRDMAEG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 333.44, ALogP 3.31, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): c1ccc(-c2ccccc2OCC2=NCCN2)nc1
InChIKey: FVHLKYRSFYIRKU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of human alpha-1B adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 253.31, ALogP 2.13, HBA 4, HBD 1, PSA 46.51, QED 0.91
Compound (SMILES): CN(CCCl)Cc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIKey: XFDVJGKSQRUEEM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 335.67, ALogP 3.04, HBA 4, HBD 2, PSA 39.66, QED 0.81
Compound (SMILES): COc1cc(CNc2ccc3nc(N)nc(N)c3c2)cc(OC)c1
InChIKey: WFWMBUFEDMTUNR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2)c1
InChIKey: HLVXCAKKBNEDDK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHFR)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): COc1ccc(CNc2ccc3nc(N)nc(N)c3c2)c(OC)c1
InChIKey: BZYVACJRYZJYKG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O
InChIKey: OMHXSAMFEJVCPT-XQOWHXTBSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Binding of Indolactam-V(ILV) to mutant Protein kinase C delta C1b domain (Phe13 to Gly)
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 448.51, ALogP 1.07, HBA 8, HBD 3, PSA 130.36, QED 0.43
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1cccc(-c2ccccc2)c1
InChIKey: MURSHQSEWWUKLX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in HEK293 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 377.41, ALogP 5.76, HBA 2, HBD 1, PSA 46.17, QED 0.56
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccccc3)ccc2n1
InChIKey: PTWJNRZKGULCMJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 265.32, ALogP 2.41, HBA 5, HBD 3, PSA 89.85, QED 0.68
Compound (SMILES): COc1cc(CN(C)c2ccc3nc(N)nc(N)c3c2)cc(OC)c1
InChIKey: KPUKMCAOBYZDQE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 339.4, ALogP 2.45, HBA 7, HBD 2, PSA 99.52, QED 0.74
Compound (SMILES): Nc1ccc(C(=O)O)c(O)c1
InChIKey: WUBBRNOQWQTFEX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.52
Compound (SMILES): NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: FKOYIUYWMSVYKN-IRXDYDNUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of recombinant His6-fused SHP1 catalytic domain (unknown origin) using p-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 657.4, ALogP 0.86, HBA 6, HBD 8, PSA 253.65, QED 0.1
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cc(Cl)cc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: QOPBMVGFMRLORF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory activity against cell division cycle 25 degree C (Cdc25 C) was determined
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 698.12, ALogP 3.86, HBA 9, HBD 5, PSA 208.87, QED 0.09
Compound (SMILES): COc1cc2c(cc1OC)CN(c1cc(N)c3cc(OC)c(OC)cc3n1)CC2
InChIKey: ANZIISNSHPKVRV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor from human clone
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 395.46, ALogP 3.41, HBA 7, HBD 1, PSA 79.07, QED 0.71
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-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 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5C(COC(=O)C1=CCC1)OC(=O)C1=CCC1)c(C)c4C(COC(=O)C1=CCC1)OC(=O)C1=CCC1)c(C)c3CCC(=O)O
InChIKey: PDVIXLIAXMJOBZ-WNHXZLMMSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against HIV-2 protease in the absence of DMSO
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 951.04, ALogP 9.14, HBA 12, HBD 4, PSA 237.16, QED 0.07
Compound (SMILES): CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c3CCC(=O)O
InChIKey: KONCPTJGCDAFCV-QGQUFCMSSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory concentration against renin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 894.93, ALogP 7.58, HBA 12, HBD 4, PSA 237.16, QED 0.07
Compound (SMILES): CC(C)=CCOc1ccc(Cl)c2c1CCN(C)CC2
InChIKey: MBYSTKNEMJZSIK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to human Alpha-1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 279.81, ALogP 3.72, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Nc1nc(N)c2cc(NCc3cccc4c3CCCC4)ccc2n1
InChIKey: NRQMIDHBGFQNEV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 319.41, ALogP 3.29, HBA 5, HBD 3, PSA 89.85, QED 0.69
Compound (SMILES): COc1cc(OC)c(CNc2ccc3nc(N)nc(N)c3c2)c(OC)c1
InChIKey: IGTKNTAMQRRYRV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against recombinant Dihydrofolate reductase from Escherichia coli (ecDHFR)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.4, ALogP 2.43, HBA 8, HBD 3, PSA 117.54, QED 0.62
Compound (SMILES): CC1CCN(CCC2CCCCN2S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: BDPXTGHWVMUJCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor (human cloned receptor) in HEK 293 cells using [3H]ketanserin as radioligand.
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 400.59, ALogP 4.51, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccccc2)Sc2c(Cl)cccc2-n2cccc21
InChIKey: VCZPXCAFIGMLIM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement [3H]-PK 11195 from rat adrenal peripheral-type benzodiazepine receptor (PBR)
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 396.9, ALogP 5.76, HBA 4, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
InChIKey: YBJANOUTWRTBDK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 339.4, ALogP 2.45, HBA 7, HBD 2, PSA 99.52, QED 0.74
Compound (SMILES): CSc1ccccc1NCC1=NCCN1
InChIKey: YGIWTZGEYHABOR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against cloned human alpha-1B-adrenoceptor receptors expressed in rat-1 fibroblasts
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 221.33, ALogP 1.82, HBA 4, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): CCCNC(=O)c1ccccc1NCc1c[nH]cn1
InChIKey: JFEAROLAZKGICP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against cloned human alpha-1B-adrenoceptor receptors expressed in rat-1 fibroblasts
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 258.32, ALogP 2.16, HBA 3, HBD 3, PSA 69.81, QED 0.74
Compound (SMILES): c1ccc(-c2ccccc2OCc2c[nH]cn2)cc1
InChIKey: MKCFTZDMTGUFFC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against cloned human alpha-1B-adrenoceptor receptors expressed in rat-1 fibroblasts
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 250.3, ALogP 3.66, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): c1ccc(-c2cnco2)c(NCC2=NCCN2)c1
InChIKey: HKSACLQULUKEGB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 242.28, ALogP 1.76, HBA 5, HBD 2, PSA 62.45, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1
InChIKey: MCSWSPNUKWMZHM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9).
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 513.59, ALogP 1.26, HBA 8, HBD 2, PSA 142.55, QED 0.42
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1
InChIKey: YCXFHPUBGMMWJQ-PMERELPUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 516.6, ALogP 5.52, HBA 4, HBD 2, PSA 90.87, QED 0.33
Compound (SMILES): CN1C(=O)N(C[C@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C
InChIKey: GFUITADOEPNRML-SJORKVTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1).
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 436.55, ALogP 1.99, HBA 5, HBD 2, PSA 110.26, QED 0.36
Compound (SMILES): O=C(C[C@H](CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JXAGDPXECXQWBC-LJQANCHMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) assessed as inhibition constant
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 410.92, ALogP 6.07, HBA 3, HBD 1, PSA 54.37, QED 0.36
Compound (SMILES): COc1c([C@H](CC(C)C)OC(C)=O)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2
InChIKey: NUYFKDBCHFKOBT-IBGZPJMESA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77759
Assay: Inhibition of African green monkey SOAT2 expressed in CHO cell microsomal fractions assessed as reduction in neutral lipid synthesis incubated for 6 hrs using [1-14C]oleoyl-CoA by thin-layer chromatography
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 414.45, ALogP 4.82, HBA 7, HBD 1, PSA 91.29, QED 0.7
Compound (SMILES): C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIKey: IAIDUHCBNLFXEF-MNEFBYGVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.56, ALogP 4.04, HBA 5, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O
InChIKey: UWWDHYUMIORJTA-HSQYWUDLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 498.58, ALogP 2.58, HBA 7, HBD 2, PSA 114.4, QED 0.45
Compound (SMILES): N#Cc1ccc(CCOC(=O)N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: JJKPSOUEWPDPFS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine receptor D4.4
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 503.59, ALogP 5.75, HBA 4, HBD 0, PSA 56.57, QED 0.37
Compound (SMILES): CN1C(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: NFHRQQKPEBFUJK-QHCPKHFHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 408.46, ALogP 3.74, HBA 3, HBD 2, PSA 77.56, QED 0.54
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1
InChIKey: KXNPVXPOPUZYGB-IOVMHBDKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of plasma clot-bound thrombin (unknown origin) using S2238 as substrate
Measurement: IC50 = 92.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 508.65, ALogP 0.91, HBA 6, HBD 6, PSA 177.71, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: PCJGZPGTCUMMOT-ISULXFBGSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Displacement of [125I]neurotensin from rat NTS1 receptor expressed in CHO-K1 cells by competitive binding assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1672.95
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1cc3c(cc1Cl)OCO3)CC2
InChIKey: QATNQFJQXRFOHL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of sigma receptor
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 399.88, ALogP 3, HBA 5, HBD 1, PSA 54.04, QED 0.86