lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: PAOOQRRWBZDBPN-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.33, ALogP 5.04, HBA 4, HBD 1, PSA 68.06, QED 0.33
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2OCCN[C@@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: FUQXMZQIUQTJPV-IAGOWNOFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 405.34, ALogP 4.93, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): CC(C)NC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccccn1
InChIKey: QGGZHYYQCCIRAE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 499.68, ALogP 7.03, HBA 4, HBD 2, PSA 73.91, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)C2CCC(S)C2)cc1
InChIKey: JDPMCWHMTGTQGU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant matrix metalloprotease-1 (hMMP-1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.39, ALogP 2.32, HBA 4, HBD 1, PSA 43.37, QED 0.86
Compound (SMILES): CN(C)c1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: JBLZRKIIUFHPCO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.22, ALogP 3.37, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: IRWYTHSKXPTLDL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.18, ALogP 3.61, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): COc1ccc(-c2nc(SCCCCCN(CCc3ccccn3)C(=O)NC(C)C)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: OWWILZRRLBDHOC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 587.79, ALogP 7.08, HBA 6, HBD 2, PSA 92.37, QED 0.11
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(=O)O
InChIKey: ZROKNFKQDJQQGV-FQMYWHBPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Tested for inhibition of vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1057.22
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: NZHAVEPSCYGCPU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 434.37, ALogP 4.45, HBA 6, HBD 1, PSA 63.05, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)CCCS)cc1
InChIKey: JIFLEYNNNKKNOQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant matrix metalloprotease-1 (hMMP-1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.35, ALogP 1.79, HBA 4, HBD 1, PSA 43.37, QED 0.81
Compound (SMILES): COc1cc(N)c(Cl)cc1NC(=O)OCCN1CCCC1
InChIKey: XGUOOLNVJFTMPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: concentration which gave a 50% increase in the response to electrical stimulation against 5-hydroxytryptamine 4 receptor in the guinea pig ileum. Activity expressed as percent of the maximum 5-HT response given in brackets.
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 313.79, ALogP 2.58, HBA 5, HBD 2, PSA 76.82, QED 0.82
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CNCC2Cc2ccc(O)cc2)cc1O
InChIKey: PEZLAFKDOMGSEL-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 507.5, ALogP 2.51, HBA 10, HBD 5, PSA 162.62, QED 0.24
Compound (SMILES): N=C(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIKey: XXTWZTPVNIYSJZ-XMMPIXPASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory effect of compound was measured in bovine trypsin
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 521.64, ALogP 2.14, HBA 5, HBD 4, PSA 145.45, QED 0.25
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCN3CCOCC3)nc21
InChIKey: CSLJSOAIJCEXMF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 448.35, ALogP 3.44, HBA 7, HBD 1, PSA 72.28, QED 0.58
Compound (SMILES): CN1Cc2ccccc2[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
InChIKey: JFIXQOMKJZEWGH-CRAIPNDOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]- -spiperone from Dopamine receptor D2 in rat striatum
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 281.36, ALogP 2.99, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Oc2ccccc2)cc1)C1CCCC(S)C1
InChIKey: XOVSRAFNJNQNRK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant matrix metalloprotease-1 (hMMP-1)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 348.49, ALogP 4.49, HBA 4, HBD 1, PSA 43.37, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc(Sc2ccccc2)cc1)C1CCCC(S)C1
InChIKey: XUDODBAIOYVRJQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant matrix metalloprotease-1 (hMMP-1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.56, ALogP 4.85, HBA 4, HBD 1, PSA 34.14, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1NC(=O)OCCN1CCCCCC1
InChIKey: RUMRIVRDAKAKKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: concentration which gave a 50% increase in the response to electrical stimulation against 5-hydroxytryptamine 4 receptor in the guinea pig ileum.
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 341.84, ALogP 3.36, HBA 5, HBD 2, PSA 76.82, QED 0.8
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCN3CCN(c4ccccc4)CC3)ccc12
InChIKey: ZYBLSQVXWVJACW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 378.47, ALogP 3.69, HBA 5, HBD 0, PSA 45.92, QED 0.48
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc12
InChIKey: YJWDNOICKTZNCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 379.46, ALogP 3.09, HBA 6, HBD 0, PSA 58.81, QED 0.48
Compound (SMILES): C#CCN[C@@H]1CCc2ccccc21
InChIKey: RUOKEQAAGRXIBM-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition Assay: MAO-A and MAO-B activity was measured using radioactive substrates. The substrate for MAO-A was 5 HT and for MAO-B was PEA. When measuring the activity of MAO-A, the MAO-B activity was inhibited with deprenyl and when measuring the activity of MAO-B the activity of MAO-A was inhibited with clorgylin. Blank samples were produced using TCP to inhibit both of the enzymes. The metabolites were extracted to toluene and read in a β -counter. The results are expressed in relative activity and normalized to the amount of protein in the tissue. Figs. 1 and 2 show MAO-A/MAO-B activity of compounds 3, 4 and of 0-Methyl-M3O at various concentrations (10 -"5 -10 -"8 ). As presented in Figs. 1 and 2, it can be seen that compounds 3, 4 and 0-Methyl-M3O were all potent inhibitors of MAO-A and MAO-B extracted from rat brain, compound 3 clearly the most potent inhibitor of the three compounds.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 171.24, ALogP 1.9, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCN3CCN(c4ncccn4)CC3)ccc12
InChIKey: FUEJWMOQCYOKMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 380.45, ALogP 2.48, HBA 7, HBD 0, PSA 71.7, QED 0.48
Compound (SMILES): CCCN1Cc2ccccc2[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
InChIKey: VNVHTKVGILYCGH-YLJYHZDGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]- -spiperone from Dopamine receptor D2 in rat striatum
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 309.41, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COc1ccccc1Nc1c2ccccc2nc2ccccc12
InChIKey: BTEWJCAHJQYSKV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 300.36, ALogP 5.14, HBA 3, HBD 1, PSA 34.15, QED 0.53
Compound (SMILES): CC(C(=O)N[C@]1(c2ccccc2)CC[C@@H](N2CCC(O)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RCPUBYXKXCXVPB-QPTNECHASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikr channel)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 542.56, ALogP 6.24, HBA 3, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): O=S(=O)(CCCS)c1ccc(Oc2ccccc2)cc1
InChIKey: CTVWOVYWOFCAMW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant matrix metalloprotease-1 (hMMP-1)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 308.42, ALogP 3.57, HBA 4, HBD 1, PSA 43.37, QED 0.83
Compound (SMILES): c1ccc2c(c1)CCN(c1ccncc1)C2
InChIKey: CIOBWNSCGKJAQU-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe based TR-FRET assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 210.28, ALogP 2.64, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CC1
InChIKey: PQCDARQYKPNDHN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 495.41, ALogP 4.8, HBA 7, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): CCN(CC)CCOc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: TXIHQMLNWLFVHM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 512.44, ALogP 5.77, HBA 7, HBD 1, PSA 72.28, QED 0.31
Compound (SMILES): COc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: QQQZGKVRDOCMAW-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 300.36, ALogP 5.14, HBA 3, HBD 1, PSA 34.15, QED 0.53
Compound (SMILES): Cc1cccc(C(=O)NCN2CCN(c3ccccc3Cl)CC2)c1
InChIKey: ZVHOLIZEVQEFBP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 343.86, ALogP 3.16, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C(NCN1CCN(c2ccccc2Cl)CC1)c1ccccc1
InChIKey: NZCZNMGSFLEVRM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 329.83, ALogP 2.85, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): COc1ccccc1N1CCN(CNC(=O)c2cccc(C)c2)CC1
InChIKey: JIXQPDNGVCMIOH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): Cc1ccc(NCC2=NCCN2)cc1
InChIKey: DUWYZPORHIKSDF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]prazosin as the radioligand
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 189.26, ALogP 1.41, HBA 3, HBD 2, PSA 36.42, QED 0.75
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[C@@H]1CCCN1C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: IQXDOJZEQVPXPD-CONYNKPWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 530.58, ALogP 0.57, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): COc1cc(C/C(C(=O)c2ccc(OC(C)C)c(F)c2)=C(/C(=O)[O-])c2ccc3nsnc3c2)cc(OC)c1OC.[Na+]
InChIKey: LBDACUOTTXYRQO-XDUZALLESA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 566.61, ALogP 5.61, HBA 9, HBD 1, PSA 117.07, QED 0.18
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1F.[Na+]
InChIKey: RSGMPVJSBAIOBP-IJVOEZGUSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 538.55, ALogP 4.83, HBA 9, HBD 1, PSA 117.07, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: HSKDHWLZKVSENR-GRSYGWAWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 571.63, ALogP 1.65, HBA 7, HBD 6, PSA 191.36, QED 0.2
Compound (SMILES): CCOC(=O)/C=C1\CC(C)(CC)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: JBEUFWOCGLXNCS-XSFVSMFZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 459.55, ALogP 4.52, HBA 6, HBD 1, PSA 101.07, QED 0.41
Compound (SMILES): CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
InChIKey: QNGCLIBDFQODIR-FYBSXPHGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 518.66, ALogP 3.35, HBA 5, HBD 3, PSA 117.52, QED 0.38
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: XVJHGXGBEFICKN-GXTSIBQPSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 430.49, ALogP 4.66, HBA 6, HBD 1, PSA 89.38, QED 0.34
Compound (SMILES): N#Cc1ccccc1N1CCN(CNC(=O)c2ccccc2)CC1
InChIKey: YVWOLSSJSAUBFF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 320.4, ALogP 2.07, HBA 4, HBD 1, PSA 59.37, QED 0.94
Compound (SMILES): O=C(NCc1ccccc1)c1cc2ccc(O)c(O)c2cn1
InChIKey: WFCYIYIPAWTFSM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 294.31, ALogP 2.58, HBA 4, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): NC(=O)c1cc2ccc(O)c(O)c2cn1
InChIKey: FIBTUUYKTWYAAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 lck tyrosine kinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 204.19, ALogP 0.74, HBA 4, HBD 3, PSA 96.44, QED 0.6
Compound (SMILES): O=c1[nH]nc(CN2CCO[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccccc2)[nH]1
InChIKey: OYKIXMQKLMUJEK-RBUKOAKNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]-labeled SP from the human Tachykinin receptor 2 expressed in CHO cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 502.42, ALogP 4.25, HBA 5, HBD 2, PSA 83.24, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)CCc1ccccc1
InChIKey: AOOMDOSCXSIDMV-SVBPBHIXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 536.62, ALogP 5.5, HBA 4, HBD 2, PSA 84.5, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C=O
InChIKey: SDHUBIMNNXCDCV-ULQDDVLXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Ability to block cathepsin B-catalyzed hydrolysis of the fluorogenic substrate Z-Arg-Arg-NHMec
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 454.57, ALogP -0.63, HBA 6, HBD 5, PSA 185.84, QED 0.07
Compound (SMILES): C[S+]([O-])CCCCN=C=S
InChIKey: SUVMJBTUFCVSAD-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 = 19080 nM (pChEMBL 4.71999979019165)
Descriptors: MW 177.29, ALogP 1.25, HBA 3, HBD 0, PSA 35.42, QED 0.27
Compound (SMILES): O=C(Nc1ccccc1)c1cc2ccc(O)c(O)c2cn1
InChIKey: LRBIUVIHDLIKSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 lck tyrosine kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 280.28, ALogP 2.9, HBA 4, HBD 3, PSA 82.45, QED 0.63
Compound (SMILES): O=C(NCCc1ccccc1)c1cc2ccc(O)c(O)c2cn1
InChIKey: CEUNWOFTYKAWDL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 308.34, ALogP 2.62, HBA 4, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): C#CCNC1CCc2ccc(O)cc21
InChIKey: NRSDGDXUWMMUEV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 0.4-0.8
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 187.24, ALogP 1.6, HBA 2, HBD 2, PSA 32.26, QED 0.69
Compound (SMILES): CCCn1c(=O)c2nc(C3CC4CC3C3OC43)[nH]c2n(CCC)c1=O
InChIKey: OQCJPFYWFGUHIN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor of rat forebrain
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 344.42, ALogP 1.6, HBA 6, HBD 1, PSA 85.21, QED 0.83
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
InChIKey: SDUQYLNIPVEERB-QPPQHZFASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.2, ALogP -1.29, HBA 7, HBD 3, PSA 110.6, QED 0.61
Compound (SMILES): CNc1nc(C(F)(F)F)nc2c1ncn2Cc1ccccc1F
InChIKey: QWECFCKUHAMUOT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 325.27, ALogP 3.07, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)CN1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)C(C)C
InChIKey: JTMPCQOLBYGTCI-OUJFNRDVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 816.96, ALogP -3.45, HBA 11, HBD 10, PSA 327.34, QED 0.05
Compound (SMILES): FC(F)(F)c1cc(CO[C@@H]2OCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: FUQXMZQIUQTJPV-IRXDYDNUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 405.34, ALogP 4.93, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): Cc1ccn2cc(-c3ccc(OCCCN4CCCCC4)cc3)nc2c1
InChIKey: HHZLKORDNNRTRS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Compound was tested for its binding affinity for rat histamine H3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 349.48, ALogP 4.56, HBA 4, HBD 0, PSA 29.77, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN(C(=O)/C=C/c2ccc(NC(=N)N)cc2)C1)C(=O)O
InChIKey: KACFVQSPKYMEDU-TVQZMTPRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 530.58, ALogP 0.43, HBA 6, HBD 7, PSA 215.01, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)/C=C/c2ccc(NC(=N)N)cc2)C1)C(=O)O
InChIKey: KACFVQSPKYMEDU-AMVWSGSLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 530.58, ALogP 0.43, HBA 6, HBD 7, PSA 215.01, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCN(C(=O)/C=C/c2ccc(NC(=N)N)cc2)C1)C(=O)O
InChIKey: UDFNVENGUDURFM-AJOKBIAASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 516.56, ALogP 0.04, HBA 6, HBD 7, PSA 215.01, QED 0.12
Compound (SMILES): O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: UBVKSFDICLMPLH-DHIUTWEWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against Sigma opioid receptor type 2 in rat liver membranes using [3H]DTG (DuPont-NEN) as radioligand in the presence of (+)-pentazocine (100 nM)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.4, ALogP 4.11, HBA 3, HBD 1, PSA 26.71, QED 0.67
Compound (SMILES): CC(C(=O)N[C@]1(c2ccccc2)CC[C@@H](N2CCC(=O)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ULGRQLVPRVAYJC-QPTNECHASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikr channel)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 540.55, ALogP 6.45, HBA 3, HBD 1, PSA 49.41, QED 0.44
Compound (SMILES): C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-KKSFZXQISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C[S+]([O-])c1ccc2ccccc2c1)NS(C)(=O)=O
InChIKey: HSGWMHCBWWNMPP-SRYSGFPJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 724.99, ALogP 3.75, HBA 7, HBD 4, PSA 150.9, QED 0.2
Compound (SMILES): Nc1nc(O)c2cc(CN(CC3CC3)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: LDCZYGRQUFFFHE-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory activity against thymidylate synthase of Lactobacillus casei
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 493.52, ALogP 2.38, HBA 8, HBD 5, PSA 178.97, QED 0.27
Compound (SMILES): c1ccn2cc(-c3ccc(OCCCN4CCCCC4)cc3)cc2c1
InChIKey: KDEPDSHXUKZUKL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-NM-C cells
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 334.46, ALogP 4.86, HBA 3, HBD 0, PSA 16.88, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)c1cccc2cc(NC[C@@H](N)CS)ccc12)C(=O)O
InChIKey: YUXOGMIOPNYIQR-DYVFJYSZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into human Ki-Ras by farnesyltransferase
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 407.56, ALogP 2.44, HBA 6, HBD 5, PSA 104.45, QED 0.39
Compound (SMILES): CN(C)c1ccc(-c2nc(SCCOCCSc3nc(-c4ccc(N(C)C)cc4)c(-c4ccc(N(C)C)cc4)[nH]3)[nH]c2-c2ccc(N(C)C)cc2)cc1
InChIKey: HJJOFLCUKHYIDF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 747.05, ALogP 8.97, HBA 9, HBD 2, PSA 79.55, QED 0.07
Compound (SMILES): c1ccc(-c2nc(SCCOCCSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)[nH]c2-c2ccccc2)cc1
InChIKey: UXPSEUKVJZTNDO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 574.78, ALogP 8.7, HBA 5, HBD 2, PSA 66.59, QED 0.11
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNCC2CCc3ccccc3C2)CC1)c1ccc2ccccc2c1
InChIKey: CUXZFDHUMYRJHA-IHJHTLIFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Tested for radioligand binding affinity against membranes from COS-7 cells transiently transfected with Neuropeptide Y receptor type 5
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 476.69, ALogP 5.32, HBA 3, HBD 2, PSA 58.2, QED 0.46
Compound (SMILES): O=C(NCN1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1
InChIKey: QXXSJVZBKIQIJR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 364.28, ALogP 3.5, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C
InChIKey: TUIZVTJDRXUKLY-MWLOVLLCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 650.77, ALogP -1.75, HBA 10, HBD 8, PSA 238.28, QED 0.08
Compound (SMILES): CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: MQPXOVRKKPPKFZ-QYKDHROSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 769.99, ALogP -1.79, HBA 10, HBD 12, PSA 325.84, QED 0.02
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](CNCC2CCc3ccccc3C2)CC1
InChIKey: ISSSVYKMIIAPTH-YGQOYYDZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Tested for radioligand binding affinity against membranes from COS-7 cells transiently transfected with Neuropeptide Y receptor type 5
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 471.62, ALogP 4.07, HBA 5, HBD 2, PSA 101.34, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](CNCc2ccc3ccccc3n2)CC1
InChIKey: IQBJCVXYFIDHQY-WGSAOQKQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Tested for radioligand binding affinity against membranes from COS-7 cells transiently transfected with Neuropeptide Y receptor type 5
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 468.58, ALogP 4.02, HBA 6, HBD 2, PSA 114.23, QED 0.36
Compound (SMILES): CSCC[C@H](NC(=O)c1cccc2cc(NC(=O)[C@@H](N)CS)ccc12)C(=O)O
InChIKey: BHQZHBWMNRIQRW-HOTGVXAUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into human Ki-Ras by farnesyltransferase
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 421.54, ALogP 1.97, HBA 6, HBD 5, PSA 121.52, QED 0.39
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNCc2cccc3ccccc23)CC1)c1ccccc1C(F)(F)F
InChIKey: URPWMOSRWQOQTP-MXVIHJGJSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Tested for radioligand binding affinity against membranes from COS-7 cells transiently transfected with Neuropeptide Y receptor type 5
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 490.59, ALogP 5.73, HBA 3, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNCc2ccc3ccccc3c2)CC1)c1ccccc1C(F)(F)F
InChIKey: BNIKBNAQLLLYDP-MXVIHJGJSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Tested for radioligand binding affinity against membranes from COS-7 cells transiently transfected with Neuropeptide Y receptor type 5
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 490.59, ALogP 5.73, HBA 3, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CNC(=O)c2ccc(Cl)cc2)CC1
InChIKey: PNUAYJRARXKVQH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 359.86, ALogP 2.86, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): N#Cc1ccccc1N1CCN(CNC(=O)c2cccc(Cl)c2)CC1
InChIKey: LMFZASCXAANSLM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 354.84, ALogP 2.72, HBA 4, HBD 1, PSA 59.37, QED 0.92
Compound (SMILES): CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(=O)(=O)c1ccc(C)cc1)CC(C)C
InChIKey: OUDOQEURKMFZDS-PHSANKKPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 541.67, ALogP 2.31, HBA 5, HBD 5, PSA 149.26, QED 0.22
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: WKYBEGDEGRCZNF-LBTYKNIQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 643.82, ALogP 0.44, HBA 8, HBD 8, PSA 223.26, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: KSMBSRZMXQIWHU-GSJMOOKZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 835.06, ALogP 3.34, HBA 10, HBD 8, PSA 236.76, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1
InChIKey: FUUWECMEVRVWJE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human whole blood Prostaglandin G/H synthase 1
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 333.34, ALogP 1.94, HBA 4, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNCC2CCc3ccccc3C2)CC1)c1cccc2ccccc12
InChIKey: IYJDQLQMYQTJHS-IHJHTLIFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Tested for radioligand binding affinity against membranes from COS-7 cells transiently transfected with Neuropeptide Y receptor type 5
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 476.69, ALogP 5.32, HBA 3, HBD 2, PSA 58.2, QED 0.46
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cncnc21
InChIKey: RLOPQMSTUDIOLX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.15, ALogP 3.3, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CC(=O)O)cc3)nc21
InChIKey: AMKNQROTNAOJQE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 455.3, ALogP 4.67, HBA 6, HBD 2, PSA 97.11, QED 0.45
Compound (SMILES): CCOC(=O)/C=C1\CC2(CCCCC2)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PMSCRPPKOPHHFJ-CJLVFECKSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.59, ALogP 5.05, HBA 6, HBD 1, PSA 101.07, QED 0.39
Compound (SMILES): N#Cc1ccccc1N1CCN(CNC(=O)c2ccc(Cl)cc2)CC1
InChIKey: XISJOANVKUVBAU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.84, ALogP 2.72, HBA 4, HBD 1, PSA 59.37, QED 0.92
Compound (SMILES): CCOC(=O)/C=C1\CC2(CCCC2)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OAAZBZKVGLHRJX-RCCKNPSSSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 471.56, ALogP 4.66, HBA 6, HBD 1, PSA 101.07, QED 0.41
Compound (SMILES): COc1ccc(C/C(C(=O)c2ccc(OC)cc2)=C(/C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: RAHRZDODXALNEV-QTXBERLJSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 460.51, ALogP 4.67, HBA 7, HBD 1, PSA 98.61, QED 0.3
Compound (SMILES): O=S(=O)(NCCCCCCNCc1ccc2ccccc2c1)c1ccc2ccccc2c1
InChIKey: NNJIRXSYQZISGI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Tested for radioligand binding affinity against membranes from COS-7 cells transiently transfected with Neuropeptide Y receptor type 5
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 446.62, ALogP 5.62, HBA 3, HBD 2, PSA 58.2, QED 0.29
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](CNCc2ccnc3ccccc23)CC1
InChIKey: JWYHGTVIHUDYLN-WGSAOQKQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Tested for radioligand binding affinity against membranes from COS-7 cells transiently transfected with Neuropeptide Y receptor type 5
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 468.58, ALogP 4.02, HBA 6, HBD 2, PSA 114.23, QED 0.36
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNC(CO)Cc2ccc(Cl)cc2)CC1)c1cccc2ccccc12
InChIKey: MIJURWGAJOJXOR-RFJGZHNSSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Tested for radioligand binding affinity against membranes from COS-7 cells transiently transfected with Neuropeptide Y receptor type 5
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 501.09, ALogP 4.77, HBA 4, HBD 3, PSA 78.43, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CNC(=O)c2ccccc2)CC1
InChIKey: UWUCDMAWZWXZPY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 325.41, ALogP 2.2, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccc3c(c2)OCO3)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: NYFXVGBSKIOXSC-XTMYEIJHSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 474.49, ALogP 4.39, HBA 8, HBD 1, PSA 107.84, QED 0.31
Compound (SMILES): N=c1scc(-c2ccc(Cl)cc2)n1-c1ccccc1F
InChIKey: SZTWXAFPFTWJHZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested for the inhibition of serotonin [3H]SER reuptake into rat forebrain membranes
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.78, ALogP 4.48, HBA 3, HBD 1, PSA 28.78, QED 0.72
Compound (SMILES): O=C1OCC2=C1C(c1ccc(F)c(F)c1)N(C(=O)NCCCN1CCN(c3ccccc3[N+](=O)[O-])CC1)C(=O)N2
InChIKey: DTQNYMCALLNMCV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1B adrenergic receptor
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 556.53, ALogP 2.67, HBA 8, HBD 2, PSA 137.36, QED 0.23
Compound (SMILES): NC(=O)c1ccccc1N1CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc(F)c(F)c2)CC1
InChIKey: FMYNAWYOKZCTHQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1B adrenergic receptor
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 554.55, ALogP 1.86, HBA 7, HBD 3, PSA 137.31, QED 0.35
Compound (SMILES): CONc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](c2ccon2)[C@@H](O)[C@H]1O
InChIKey: DSEWACBLYMCGGM-FNOROQBZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2a receptor as inhibition of 3[H]-CGS 21680 binding in rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.74, ALogP 0.43, HBA 11, HBD 3, PSA 140.58, QED 0.44
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](c2ccon2)O[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: BBYMTSRJCMVUJS-LUXYFRNMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2a receptor as inhibition of 3[H]-CGS 21680 binding in rat striatum
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 554.73, ALogP 2.68, HBA 10, HBD 3, PSA 131.35, QED 0.25
Compound (SMILES): C=C[C@H]1O[C@@H](n2cnc3c(NOC)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: NXIRSLRYLSFOHD-IOSLPCCCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2a receptor as inhibition of 3[H]-CGS 21680 binding in rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.73, ALogP 0.26, HBA 9, HBD 3, PSA 114.55, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: JUSIFRCPTQSXJB-XSXWSVAESA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Binding affinity to human NTSR2 transfected in HEK293 cells assessed as inhibition constant incubated for 60 mins in the presence of [Leu3H]NT(8-13) by radioligand competition binding assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.63, ALogP 1.32, HBA 6, HBD 6, PSA 156.86, QED 0.24
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccccc2OC)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: UXCFIYWSWLYISE-PDEWKSAASA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner medulla) membranes Endothelin B receptor
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 460.51, ALogP 4.67, HBA 7, HBD 1, PSA 98.61, QED 0.3
Compound (SMILES): N=c1scc(-c2ccc(Br)cc2)n1-c1cccc(C(F)(F)F)c1
InChIKey: YTZQCSAWTKZLGU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested for the inhibition of serotonin [3H]SER reuptake into rat forebrain membranes
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 399.24, ALogP 5.47, HBA 3, HBD 1, PSA 28.78, QED 0.59
Compound (SMILES): O=C(NCc1ccccc1)c1cc2cc(O)c(O)cc2cn1
InChIKey: CYMDDJODSVMYBQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 294.31, ALogP 2.58, HBA 4, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): COc1cc(=O)oc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc12
InChIKey: SYOCPHHLXVQWHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 395.46, ALogP 2.79, HBA 7, HBD 0, PSA 68.04, QED 0.45
Compound (SMILES): COc1cc(=O)oc2cc(OCCCN3CCN(c4ccccc4)CC3)ccc12
InChIKey: LMTBBOFCAUHANH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 394.47, ALogP 3.39, HBA 6, HBD 0, PSA 55.15, QED 0.45
Compound (SMILES): CONc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O
InChIKey: ZUIVWUJDCHSHER-KQYNXXCUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2a receptor as inhibition of 3[H]-CGS 21680 binding in rat striatum
Measurement: Ki = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 350.16, ALogP 0.31, HBA 9, HBD 3, PSA 114.55, QED 0.41
Compound (SMILES): c1ccc(-c2nccnc2-c2ccccc2)cc1
InChIKey: PTZIVVDMBCVSMR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 232.29, ALogP 3.81, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: IPSYPUKKXMNCNQ-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Agonist activity at mouse adenosine A3 receptor expressed in HEK293 cell membranes assessed as inhibition of forskolin-stimulated cAMP production preincubated for 30 mins prior to forskolin-treatment measured after 15 mins by ELISA
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 544.74, ALogP 1.06, HBA 9, HBD 4, PSA 134.42, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)NCN2CCN(c3ccccc3Cl)CC2)cc1
InChIKey: AUCTYGBZIOGIIA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 343.86, ALogP 3.16, HBA 3, HBD 1, PSA 35.58, QED 0.93