lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)Nc1ccc(Oc2cccc(C(=N)N)c2)nc1Oc1cccc(C(=N)N)c1
InChIKey: NQWZOZMPXIGWDF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 440.49, ALogP 2.61, HBA 7, HBD 5, PSA 177.26, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(Oc2cccc(C(=N)N)c2)nc1Oc1cccc(C(=N)N)c1
InChIKey: ZNBMRULRQJAJNW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.43, ALogP 3.19, HBA 6, HBD 5, PSA 160.19, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)C2CCCC(S)C2)cc1
InChIKey: CTONTIQKTODDRQ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant matrix metalloprotease-8 (hMMP-8)
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 286.42, ALogP 2.71, HBA 4, HBD 1, PSA 43.37, QED 0.87
Compound (SMILES): O=S(=O)(CCCS)c1ccc(Sc2ccccc2)cc1
InChIKey: UGLOKYALFGIDPP-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant matrix metalloprotease-8 (hMMP-8)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 324.49, ALogP 3.93, HBA 4, HBD 1, PSA 34.14, QED 0.82
Compound (SMILES): N=C(N)c1ccc(Oc2nc(Oc3ccc(C(=N)N)cc3)c(Cl)cc2Cl)cc1
InChIKey: HRUCQVIIUGSDPQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 416.27, ALogP 4.54, HBA 5, HBD 4, PSA 131.09, QED 0.35
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(C(=O)NCC(N)=O)c(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: YBMZQPAFMNIKID-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.46, ALogP 1.45, HBA 7, HBD 6, PSA 203.28, QED 0.21
Compound (SMILES): COc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: BFJZBNCCNIPTEK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 413.38, ALogP 3.52, HBA 6, HBD 4, PSA 140.32, QED 0.35
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: IRGJDPZJEUYSKS-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Evaluated against recombinant human Protein kinase C eta
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YIZRPXUMLQCIMQ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta II
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 522.47, ALogP 1.37, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1[C@H](C)[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C
InChIKey: BRUXMHJPZAHHIV-WRWFCRRXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Effective concentration was measured towards mu opioid receptor using guinea pig ileum (GPI, mu) bioassay in vitro
Measurement: EC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 810.95, ALogP -0.49, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1[C@H](C)[C@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: YQDQZNIFGIPRHF-FVGRXGBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Effective concentration was measured towards mu opioid receptor using guinea pig ileum (GPI, mu) bioassay in vitro
Measurement: EC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 687.89, ALogP 2.29, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): N=C(N)c1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)cc2F)c1
InChIKey: YSBKPPPTSBMIHQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 383.36, ALogP 3.51, HBA 5, HBD 4, PSA 131.09, QED 0.38
Compound (SMILES): Oc1ccc([C@@H]2CNCc3sccc32)cc1O
InChIKey: QDKUSZZMIFQVPN-JTQLQIEISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Effective concentration was determined for the adenylate cyclase activity in rat striatal tissue as a measure of Dopamine receptor D1 functional activity
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 247.32, ALogP 2.39, HBA 4, HBD 3, PSA 52.49, QED 0.68
Compound (SMILES): Oc1cc2c(cc1O)CC(NCc1ccccc1)CC2
InChIKey: YOZGWJXSKNAAGL-UHFFFAOYSA-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 269.34, ALogP 2.74, HBA 3, HBD 3, PSA 52.49, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: LVFJZDFXJABCGT-ZEQGLLOKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [125I]Lys3-substance P from rat NK1 receptor expressed in CHO cells
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 1085.3
Compound (SMILES): N=C(N)c1ccc(Oc2cccc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: XWYDBEAPGXZEHX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 346.39, ALogP 3.84, HBA 4, HBD 4, PSA 118.2, QED 0.4
Compound (SMILES): CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccc(-c3ccccc3)cc2)C(=O)N1
InChIKey: DOXXSEYJDIFFAY-KMDXXIMOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 508.62, ALogP 2.01, HBA 5, HBD 5, PSA 136.63, QED 0.4
Compound (SMILES): CNC(=O)[C@@H]1CCC(=O)OCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: PMVTXYIJWIAFKQ-OKZBNKHCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 476.53, ALogP -0.51, HBA 7, HBD 5, PSA 162.93, QED 0.36
Compound (SMILES): CC(=N)Nc1cccc(CC(N)C(=O)O)c1
InChIKey: JNBNJAVFMYFFFA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory constant for the inhibition of human Neuronal nitric oxide synthase
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 221.26, ALogP 1.05, HBA 3, HBD 4, PSA 99.2, QED 0.45
Compound (SMILES): CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: NSZHVJWSFHBPMB-OKZBNKHCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 432.52, ALogP 0.34, HBA 5, HBD 5, PSA 136.63, QED 0.46
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2
InChIKey: OZRNSSUDZOLUSN-LBPRGKRZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Thermodynamic dissociation constant of compound for mutant T46N Escherichia coli dihydrofolate reductase
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.42, ALogP 0.01, HBA 9, HBD 7, PSA 211.89, QED 0.28
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(O)cc6)nc5c4)nc3c2)CC1
InChIKey: INAAIJLSXJJHOZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.51, ALogP 4.23, HBA 5, HBD 3, PSA 84.07, QED 0.4
Compound (SMILES): O=C(OC1CCCC1Cc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: WOFBHAKTZOZODW-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta I
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 492.48, ALogP 4.01, HBA 8, HBD 5, PSA 161.59, QED 0.24
Compound (SMILES): O=C(NC1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-FKWFRFQNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin-1 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 685.79, ALogP -0.37, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: MKVMEJKNLUWFSQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 532.52, ALogP 6.45, HBA 6, HBD 3, PSA 95.07, QED 0.26
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIKey: AUPQOJCSCYBFTO-LWBAHHHCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro activity for the anti-oxytocic activity with out Mg2+.
Measurement: Kd = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 1092.36
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: IFPPYSWJNWHOLQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced autophosphorylation of PDGF-R in NIH3T3 cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 512.44, ALogP 5.77, HBA 7, HBD 1, PSA 72.28, QED 0.31
Compound (SMILES): O=C(OC1CCCC1Oc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: NIUBYBAPAVVDMG-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta II
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.45, ALogP 3.6, HBA 9, HBD 5, PSA 170.82, QED 0.24
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21
InChIKey: YBSJFWOBGCMAKL-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 471.52, ALogP 2.99, HBA 7, HBD 4, PSA 150.22, QED 0.22
Compound (SMILES): O=C(NCN1CCN(c2ccccc2Cl)CC1)c1cccc(Cl)c1
InChIKey: OFDQLTVLCXEIAI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 364.28, ALogP 3.5, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)cc1
InChIKey: FJYYLTSACBJXID-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 334.42, ALogP 2.38, HBA 4, HBD 1, PSA 59.37, QED 0.93
Compound (SMILES): COc1ccccc1N1CCN(CNC(=O)c2ccc(C)cc2)CC1
InChIKey: YBUOJMCAVXYQBO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(=O)O
InChIKey: DLMNZGAILMQDHA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Binding affinity against angiotensin II receptor from rat liver
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 414.47, ALogP 4.04, HBA 6, HBD 2, PSA 107.89, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CNC(=O)c2cccc(Cl)c2)CC1
InChIKey: QPKPFUJFLVQTCR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 359.86, ALogP 2.86, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): COc1cc(N)c(Cl)cc1NC(=O)OCCN1CC(C)CC(C)C1
InChIKey: UQNSMXLBEKDRQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: The antagonist activity was calculated as the concentration which produced a 50% reduction against 5-hydroxytryptamine 4 receptor in guinea pig ileum.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 355.87, ALogP 3.46, HBA 5, HBD 2, PSA 76.82, QED 0.79
Compound (SMILES): CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-OCEACIFDSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccccc1Nc1c2ccccc2nc2ccccc12
InChIKey: QEPQNYIXWTVWDP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 315.33, ALogP 5.04, HBA 4, HBD 1, PSA 68.06, QED 0.33
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NCc4ccccc4)nc3n2)CC1
InChIKey: XARWOHKDCBRPBQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src tyrosine kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 579.54, ALogP 5.37, HBA 7, HBD 3, PSA 98.31, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCn2nc(-c3ccccc3)c(C(C)=O)c(N)c2=O)CC1
InChIKey: HPKLBVVRBBCHTN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: The compound was tested for binding affinity on [3H]- prazosin as specific ligand on Human cloned alpha-1B adrenergic receptor in CHO cells
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 447.54, ALogP 2.53, HBA 8, HBD 1, PSA 93.69, QED 0.56
Compound (SMILES): Cn1nc(Cl)c2cn3nc(NCCN4CCN(c5ccccc5Cl)CC4)ccc3c2c1=O
InChIKey: RORFUFVFDXKMOM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: The compound was tested for binding affinity on [3H]- prazosin as specific ligand on Human cloned alpha-1B adrenergic receptor in CHO cells
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 472.38, ALogP 3.12, HBA 8, HBD 1, PSA 70.7, QED 0.48
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: HRFWEUADKZZMBI-YHYOEJKBSA-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 954.23, ALogP 1.41, HBA 12, HBD 9, PSA 296.03, QED 0.09
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NC4CCCCC4)nc3n2)CC1
InChIKey: CLVSAAPONJRSGJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 571.56, ALogP 5.5, HBA 7, HBD 3, PSA 98.31, QED 0.31
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccccc1
InChIKey: DYEFUKCXAQOFHX-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.18
Compound (SMILES): c1cncc(Nc2c3ccccc3nc3ccccc23)c1
InChIKey: JLRSDWPIUIYLKY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 4.53, HBA 3, HBD 1, PSA 37.81, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nc(NCCCN4CCN(C)CC4)ncc3cc2-c2c(Cl)cccc2Cl)cc1
InChIKey: LVEXBQONPVYXPA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 595.54, ALogP 5.7, HBA 8, HBD 3, PSA 107.54, QED 0.21
Compound (SMILES): CC(=N)Nc1ccccc1CC(N)C(=O)O
InChIKey: BITPNFOYLVZGLL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory constant for the inhibition of human Neuronal nitric oxide synthase
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 221.26, ALogP 1.05, HBA 3, HBD 4, PSA 99.2, QED 0.45
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: NHJSWORVNIOXIT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated mouse Platelet-derived growth factor protein.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.45, ALogP 3.21, HBA 7, HBD 3, PSA 124.28, QED 0.62
Compound (SMILES): CN(C)c1cc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)cc(N(C)C)c1
InChIKey: VUMSJQHDUMFUHU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.54, ALogP 3.33, HBA 7, HBD 3, PSA 112.3, QED 0.59
Compound (SMILES): N=C(N)Nc1cccc(CC(N)C(=O)O)c1
InChIKey: ZIHWPYSIZIGNDJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory constant for the inhibition of human Neuronal nitric oxide synthase
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 222.25, ALogP -0.05, HBA 3, HBD 5, PSA 125.22, QED 0.36
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1F
InChIKey: HFEKDTCAMMOLQP-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in permeabilised cells.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 326.17, ALogP -1.57, HBA 7, HBD 4, PSA 151.08, QED 0.48
Compound (SMILES): CCOc1cc(OCC)cc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: ORGYAJJXKGASTK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.51, ALogP 3.99, HBA 7, HBD 3, PSA 124.28, QED 0.55
Compound (SMILES): Cn1nc(Cl)c2cn3nc(NCCN4CCN(c5ccccc5)CC4)ccc3c2c1=O
InChIKey: NZTHPWQOSONJAR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: The compound was tested for binding affinity on [3H]- prazosin as specific ligand on Human cloned alpha-1B adrenergic receptor in CHO cells
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 437.94, ALogP 2.47, HBA 8, HBD 1, PSA 70.7, QED 0.52
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YRATUKRSRQKZSM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.39, ALogP 5.23, HBA 5, HBD 3, PSA 105.82, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2c3ccccc3nc3ccccc23)c1
InChIKey: LOMJUIDZCZPNCP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.33, ALogP 5.04, HBA 4, HBD 1, PSA 68.06, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCNc2ccc3c4c(=O)n(C)nc(Cl)c4cn3n2)CC1
InChIKey: STIKULJYVCUQJQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: The compound was tested for binding affinity on [3H]- prazosin as specific ligand on Human cloned alpha-1B adrenergic receptor in CHO cells
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 467.96, ALogP 2.48, HBA 9, HBD 1, PSA 79.93, QED 0.47
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIKey: GVJHHUAWPYXKBD-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 40 generation after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.72, ALogP 8.84, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): O=C(OC1CNCC1Cc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: MKPSMRQVGPTYRL-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Evaluated against recombinant human Protein kinase C epsilon
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 493.47, ALogP 2.43, HBA 9, HBD 6, PSA 173.62, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: PAOOQRRWBZDBPN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.33, ALogP 5.04, HBA 4, HBD 1, PSA 68.06, QED 0.33
Compound (SMILES): CN(C)c1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: JBLZRKIIUFHPCO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src tyrosine kinase
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src tyrosine kinase
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): CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: NZHAVEPSCYGCPU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src tyrosine kinase
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant matrix metalloprotease-8 (hMMP-8)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 246.35, ALogP 1.79, HBA 4, HBD 1, PSA 43.37, QED 0.81
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta I
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.35, ALogP 3.44, HBA 7, HBD 1, PSA 72.28, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Oc2ccccc2)cc1)C1CCCC(S)C1
InChIKey: XOVSRAFNJNQNRK-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant matrix metalloprotease-8 (hMMP-8)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant matrix metalloprotease-8 (hMMP-8)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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: The antagonist activity was calculated as the concentration which produced a 50% reduction against 5-hydroxytryptamine 4 receptor in guinea pig ileum. 95% confidence limits are in brackets.
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat frontal striatum using [3H]spiperone
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat frontal striatum using [3H]spiperone
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat frontal striatum using [3H]spiperone
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
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(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Effective concentration was determined for the adenylate cyclase activity in rat striatal tissue as a measure of Dopamine receptor D1 functional activity
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  29790 nM (pChEMBL 4.526000022888184)
Descriptors: MW 300.36, ALogP 5.14, HBA 3, HBD 1, PSA 34.15, QED 0.53
Compound (SMILES): O=S(=O)(CCCS)c1ccc(Oc2ccccc2)cc1
InChIKey: CTVWOVYWOFCAMW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant matrix metalloprotease-8 (hMMP-8)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 biotin labelled human EED (78 to 441 residues) by SPR assay
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of Platelet-derived growth factor receptor (PDGFr)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): Cc1ccc(-c2csc(=N)n2-c2ccc(Cl)cc2)cc1
InChIKey: KDPLWJOCZRJRHL-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 = 2617 nM (pChEMBL 5.579999923706055)
Descriptors: MW 300.81, ALogP 4.65, HBA 3, HBD 1, PSA 28.78, QED 0.71
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 = 1 nM (pChEMBL 9)
Descriptors: MW 459.55, ALogP 4.52, HBA 6, HBD 1, PSA 101.07, QED 0.41
Compound (SMILES): N#Cc1ccccc1N1CCN(CNC(=O)c2ccccc2)CC1
InChIKey: YVWOLSSJSAUBFF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 4180 nM (pChEMBL 5.380000114440918)
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: 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 294.31, ALogP 2.58, HBA 4, HBD 3, PSA 82.45, QED 0.65
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: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-labeled SP from the human Tachykinin receptor 3 expressed in CHO cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 502.42, ALogP 4.25, HBA 5, HBD 2, PSA 83.24, QED 0.49
Compound (SMILES): C[S+]([O-])CCCCN=C=S
InChIKey: SUVMJBTUFCVSAD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 177.29, ALogP 1.25, HBA 3, HBD 0, PSA 35.42, QED 0.27
Compound (SMILES): O=C(NCCc1ccccc1)c1cc2ccc(O)c(O)c2cn1
InChIKey: CEUNWOFTYKAWDL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 lck tyrosine kinase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.34, ALogP 2.62, HBA 4, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): CCCn1c(=O)c2nc(C3CC4CC3C3OC43)[nH]c2n(CCC)c1=O
InChIKey: OQCJPFYWFGUHIN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of binding to membranes from HEK293 cells expressing human Adenosine A1 receptor
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
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): Cc1ccn2cc(-c3ccc(OCCCN4CCCCC4)cc3)nc2c1
InChIKey: HHZLKORDNNRTRS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity for human histamine H3 receptor was determined
Measurement: Kd = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 349.48, ALogP 4.56, HBA 4, HBD 0, PSA 29.77, QED 0.61
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), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 476.4, ALogP 4.11, HBA 3, HBD 1, PSA 26.71, QED 0.67
Compound (SMILES): C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-KKSFZXQISA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): c1ccn2cc(-c3ccc(OCCCN4CCCCC4)cc3)cc2c1
InChIKey: KDEPDSHXUKZUKL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor expressed in SK-NM-C cells
Measurement: Kd = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 334.46, ALogP 4.86, HBA 3, HBD 0, PSA 16.88, QED 0.6
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: Displacement of [125I]PYY from human Neuropeptide Y receptor type 5 in COS-7 cell membranes
Measurement: Ki = 32 nM (pChEMBL 7.5)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.28, ALogP 3.5, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](CNCC2CCc3ccccc3C2)CC1
InChIKey: ISSSVYKMIIAPTH-YGQOYYDZSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Bnding affinity against cloned human Alpha-2C adrenergic receptor was evaluated
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 471.62, ALogP 4.07, HBA 5, HBD 2, PSA 101.34, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CNC(=O)c2ccc(Cl)cc2)CC1
InChIKey: PNUAYJRARXKVQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 354.84, ALogP 2.72, HBA 4, HBD 1, PSA 59.37, QED 0.92
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 rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The compound was tested for its affinity against HIV -2 protease
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 643.82, ALogP 0.44, HBA 8, HBD 8, PSA 223.26, QED 0.09
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CC(=O)O)cc3)nc21
InChIKey: AMKNQROTNAOJQE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 455.3, ALogP 4.67, HBA 6, HBD 2, PSA 97.11, QED 0.45
Compound (SMILES): N#Cc1ccccc1N1CCN(CNC(=O)c2ccc(Cl)cc2)CC1
InChIKey: XISJOANVKUVBAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 354.84, ALogP 2.72, HBA 4, HBD 1, PSA 59.37, QED 0.92
Compound (SMILES): COc1ccccc1N1CCN(CNC(=O)c2ccccc2)CC1
InChIKey: UWUCDMAWZWXZPY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 325.41, ALogP 2.2, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): N=c1scc(-c2ccc(Cl)cc2)n1-c1ccccc1F
InChIKey: SZTWXAFPFTWJHZ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound was tested for the inhibition of norepinephrine [3H]NE reuptake into rat cortical membranes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1D adrenergic receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1D adrenergic receptor
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for adenosine A3 receptor as inhibition of [125I]AB-MECA binding to human receptor expressed in HEK 293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for adenosine A3 receptor as inhibition of [125I]AB-MECA binding to human receptor expressed in HEK 293 cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for adenosine A3 receptor as inhibition of [125I]AB-MECA binding to human receptor expressed in HEK 293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human NTSR1 expressed in HEK293 cells assessed as Galphaq-mediated modulation of IP production incubated for 90 mins by IP-one HTRF assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 504.63, ALogP 1.32, HBA 6, HBD 6, PSA 156.86, QED 0.24
Compound (SMILES): Cc1cc(-c2csc(=N)n2-c2ccc(Cl)cc2)ccc1Cl
InChIKey: WWICDNHPMVBSRN-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 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 335.26, ALogP 5.3, HBA 3, HBD 1, PSA 28.78, QED 0.66
Compound (SMILES): N=c1scc(-c2ccc(Br)cc2)n1-c1cccc(C(F)(F)F)c1
InChIKey: YTZQCSAWTKZLGU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound was tested for the inhibition of norepinephrine [3H]NE reuptake into rat cortical membranes
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase (HIV-1-IN)
Measurement: IC50 = 100000 nM (pChEMBL 4)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat frontal striatum using [3H]spiperone
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.46, ALogP 2.79, HBA 7, HBD 0, PSA 68.04, QED 0.45