lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cccc2c1O[C@H]1[C@H](O)CC[C@@H]3CN(CC4CC4)CC[C@@]231
InChIKey: KTXMLKWFHNEBJM-OLQIXAPSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vivo binding affinity against sigma Opioid receptor was measured by using labeled ligand [3H]-SKF- 10,047 (1 nM)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 315.41, ALogP 2.28, HBA 4, HBD 2, PSA 52.93, QED 0.88
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCN4CCCC4)CC3)Cc3ccccc32)cc1
InChIKey: MVPFSLAMRFZZRY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Evaluated for accumulation of cAMP in transfected HEK293 cells expressing human vasopressin V2 receptor
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 594.73, ALogP 5.9, HBA 4, HBD 2, PSA 81.75, QED 0.36
Compound (SMILES): CN(C)CCNC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: VTTUVOLMPNOBRT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Evaluated for accumulation of cAMP in transfected HEK293 cells expressing human vasopressin V2 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 612.77, ALogP 6.58, HBA 4, HBD 2, PSA 81.75, QED 0.24
Compound (SMILES): CN(C)CCNC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: OFQCVYOFPPDYDD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Evaluated for accumulation of cAMP in transfected HEK293 cells expressing human vasopressin V2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.67, ALogP 5.06, HBA 4, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): CN1CC[C@]23c4cccc(O)c4O[C@H]2C(=O)CC[C@H]3C1
InChIKey: FYULEOKOSVDLQX-HNHYXYPQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vivo binding affinity against sigma Opioid receptor was measured by using labeled ligand [3H]-SKF- 10,047 (1 nM)
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 273.33, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)CC21
InChIKey: YCHYFHOSGQABSW-MUMRKEEXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Effective concentration for inhibition of Cannabinoid receptor 1-mediated adenylyl cyclase activity using African green monkey (COS-7) cells transfected with the cDNA of rat CB1 receptor
Measurement: EC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 400.56, ALogP 6.32, HBA 3, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): O=Cc1ccn(C2CCN(Cc3ccccc3)CC2)c1
InChIKey: NIMADOZRRAVFFL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 268.36, ALogP 3.14, HBA 3, HBD 0, PSA 25.24, QED 0.8
Compound (SMILES): CNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: GUSIEDDJDIMRDC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against rat muscarinic acetylcholine receptor M2 using heart tissue and [3H]N-methylscopolamine
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 409.47, ALogP 3.54, HBA 9, HBD 2, PSA 126.72, QED 0.33
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(Nc3ccc(F)cc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: YXBRWTPSYYDWIO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]N-methylscopolamine to rat muscarinic acetylcholine receptor M2 from heart tissue
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 489.53, ALogP 5.39, HBA 9, HBD 2, PSA 126.72, QED 0.2
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NCc3ccccn3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: IBNAPGSCYPCZRO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]N-methylscopolamine to rat muscarinic acetylcholine receptor M2 from heart tissue
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 486.55, ALogP 4.51, HBA 10, HBD 2, PSA 139.61, QED 0.2
Compound (SMILES): COc1ccc(N(C)C(=O)CN2C(=O)C(NC(=O)Nc3ccccc3)C(=O)N(c3ccccc3)c3ccccc32)cc1
InChIKey: XSHMFCLLINAWBH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK from CCK2R (unknown origin) expressed in CHO cells
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 563.61, ALogP 4.56, HBA 5, HBD 2, PSA 111.29, QED 0.32
Compound (SMILES): C#Cc1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: CNGQSMFIQRDDKI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 264.37, ALogP 3.31, HBA 2, HBD 0, PSA 8.17, QED 0.77
Compound (SMILES): C[Si](C)(C)C#Cc1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: KUZDNSHRAHWGBG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 336.55
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCOCC4)cc3)nc21
InChIKey: XZEJMVDCQZRHLN-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 4496 nM (pChEMBL 5.349999904632568)
Descriptors: MW 482.37, ALogP 4.88, HBA 7, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NCCCN3CCOCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: YCFVMRRJBBQZHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]N-methylscopolamine to rat muscarinic acetylcholine receptor M2 from heart tissue
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 522.63, ALogP 3.64, HBA 11, HBD 2, PSA 139.19, QED 0.2
Compound (SMILES): N#CC(C#N)=Cc1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: WHTUEKIFAXDIRP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 316.41, ALogP 3.76, HBA 4, HBD 0, PSA 55.75, QED 0.81
Compound (SMILES): Ic1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: LZMIVAWAFVXKJL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 366.25, ALogP 3.93, HBA 2, HBD 0, PSA 8.17, QED 0.75
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NCc3ccccc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: ZXWMHVSJDRFKHN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]N-methylscopolamine to rat muscarinic acetylcholine receptor M2 from heart tissue
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 485.57, ALogP 5.12, HBA 9, HBD 2, PSA 126.72, QED 0.19
Compound (SMILES): C(#Cc1cccn1C1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: LGKGAIBCFWVOCC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 340.47, ALogP 4.73, HBA 2, HBD 0, PSA 8.17, QED 0.63
Compound (SMILES): c1ccc(CN2CCC(n3cccc3-c3cnco3)CC2)cc1
InChIKey: JTHXHSNJAJMWTQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 307.4, ALogP 3.98, HBA 4, HBD 0, PSA 34.2, QED 0.73
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NCc3cccnc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: NMIVJPRSJCLQCG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]N-methylscopolamine to rat muscarinic acetylcholine receptor M2 from heart tissue
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 486.55, ALogP 4.51, HBA 10, HBD 2, PSA 139.61, QED 0.2
Compound (SMILES): CN(C)CCNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: LFSPBUWIBYIALD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]N-methylscopolamine to rat muscarinic acetylcholine receptor M2 from heart tissue
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 466.56, ALogP 3.48, HBA 10, HBD 2, PSA 129.96, QED 0.24
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: GXKOKBLWYHLOTL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]N-methylscopolamine to rat muscarinic acetylcholine receptor M2 from heart tissue
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 471.54, ALogP 5.25, HBA 9, HBD 2, PSA 126.72, QED 0.21
Compound (SMILES): CC(C)=NNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: FXEKYXNHJDVDPK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]N-methylscopolamine to rat muscarinic acetylcholine receptor M2 from heart tissue
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 450.52, ALogP 4.31, HBA 10, HBD 2, PSA 139.08, QED 0.21
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NN)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: PJCKCTODZPQSKT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]N-methylscopolamine to rat muscarinic acetylcholine receptor M2 from heart tissue
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 410.46, ALogP 2.79, HBA 10, HBD 3, PSA 152.74, QED 0.22
Compound (SMILES): O=Cc1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: DYCKCLZHSRKOSL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.36, ALogP 3.14, HBA 3, HBD 0, PSA 25.24, QED 0.8
Compound (SMILES): N#CC(C#N)=Cc1ccn(C2CCN(Cc3ccccc3)CC2)c1
InChIKey: BUGYAANIQPCORQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 316.41, ALogP 3.76, HBA 4, HBD 0, PSA 55.75, QED 0.81
Compound (SMILES): COc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: ZDVPZVBAWYNOOH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.29, ALogP 5.05, HBA 6, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccncc3)nc21
InChIKey: YOKSFKATMBKCHB-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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 398.25, ALogP 4.44, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC2CN=C3c4ccccc4NC(=O)N32)CC1
InChIKey: FUCGAUZSWYLMRK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound is evaluated for binding affinity towards Sigma receptor using [3H]pentazocine in guinea pig brain
Measurement: Ki > 6270 nM (pChEMBL 5.203000068664551)
Descriptors: MW 391.48, ALogP 2.49, HBA 5, HBD 1, PSA 60.41, QED 0.87
Compound (SMILES): CN1CCN(CCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1
InChIKey: QCDZPARUOUZGLL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 475.42, ALogP 3.74, HBA 7, HBD 1, PSA 66.29, QED 0.53
Compound (SMILES): c1ccc(CN2CCC(n3ccc(-c4cnco4)c3)CC2)cc1
InChIKey: ASGPPKHUWWRTLM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 307.4, ALogP 3.98, HBA 4, HBD 0, PSA 34.2, QED 0.73
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2ccc2ccccc21
InChIKey: UORKIKBNUWJNJF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 258.28, ALogP 3.93, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): c1ccc(CN2CCC(n3cccc3)CC2)cc1
InChIKey: UPRFZLANTXURKF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 240.35, ALogP 3.33, HBA 2, HBD 0, PSA 8.17, QED 0.8
Compound (SMILES): CN1CCN(CCCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1
InChIKey: NMLMUNQQEDDASM-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 489.45, ALogP 4.13, HBA 7, HBD 1, PSA 66.29, QED 0.48
Compound (SMILES): Oc1cccc2c1O[C@H]1[C@@H](O)CC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: KTXMLKWFHNEBJM-FDARSICLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vivo binding affinity against sigma Opioid receptor was measured by using labeled ligand [3H]-SKF- 10,047 (1 nM)
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 315.41, ALogP 2.28, HBA 4, HBD 2, PSA 52.93, QED 0.88
Compound (SMILES): CCC(CN(C(=O)C(=O)O)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1)C(=O)O
InChIKey: YMFKPQJFMJWDRV-YANBTOMASA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory potency against Cell division cycle 25 degree C
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 673.72, ALogP 3.12, HBA 10, HBD 5, PSA 218.1, QED 0.1
Compound (SMILES): CNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: UZGZLCVPKWOCDZ-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 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 335.19, ALogP 3.34, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2nnccc2[N+](=O)[O-])o1
InChIKey: YSANROTYHBNTDV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro Butyrylcholinesterase inhibitory activity to determine its ability to reverse the cholinergic deficit characteristic of AD
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.41, ALogP 2.38, HBA 8, HBD 1, PSA 97.33, QED 0.42
Compound (SMILES): O=C(NCCO)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: OOKXWTMZQKFFDB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Evaluated for accumulation of cAMP in transfected HEK293 cells expressing human vasopressin V2 receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 585.7, ALogP 6.01, HBA 4, HBD 3, PSA 98.74, QED 0.25
Compound (SMILES): COC1=CC(=O)c2ccccc2C1=O
InChIKey: OBGBGHKYJAOXRR-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HRV 3Cpro using HPLC assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 188.18, ALogP 1.6, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: GWLYGKHENDIOMW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]N-methylscopolamine to rat muscarinic acetylcholine receptor M2 from heart tissue
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 380.43, ALogP 3.5, HBA 8, HBD 1, PSA 114.69, QED 0.38
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: LAFTTYMJFZRMQP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]N-methylscopolamine to rat muscarinic acetylcholine receptor M2 from heart tissue
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 398.42, ALogP 3.64, HBA 8, HBD 1, PSA 114.69, QED 0.37
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2ccc(F)cc2[N+](=O)[O-])o1
InChIKey: NEZXWTGSAGKVIL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]N-methylscopolamine to rat muscarinic acetylcholine receptor M2 from heart tissue
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 353.42, ALogP 3.73, HBA 6, HBD 1, PSA 71.55, QED 0.42
Compound (SMILES): Cc1ccccc1/C=C1\CCCc2ccccc2C1=O
InChIKey: ACZBCHAUHNAVHQ-GHRIWEEISA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 262.35, ALogP 4.6, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccccc1
InChIKey: ZWTRSTWJBWJEFR-VAWYXSNFSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(C#N)cc1N
InChIKey: UVWLEPXXYOYDGR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro displacement of [3H]nisoxetine from human norepinephrine transporter expressed in HEK293 cells
Measurement: Ki = 5127 nM (pChEMBL 5.289999961853027)
Descriptors: MW 283.4, ALogP 3.35, HBA 4, HBD 1, PSA 53.05, QED 0.87
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(Cn2c(CC)nc3ccccc32)c2ccccc2)CC1
InChIKey: RBVAVRHWTOQOLQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Compound was evaluated for its inhibitory activity against C-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 550.75, ALogP 7.06, HBA 5, HBD 0, PSA 50.6, QED 0.18
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(C)(Cn2cnc3ccccc32)c2ccccc2)CC1
InChIKey: ZEZTUVDVWYRRGY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Compound was evaluated for its inhibitory activity against C-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 581.72, ALogP 6.58, HBA 7, HBD 0, PSA 93.74, QED 0.11
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(Cn2c(CC)nc3ccccc32)c2ccccc2)CC1
InChIKey: GJIXUOZRDMDHKV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Compound was evaluated for its inhibitory activity against C-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 595.74, ALogP 6.97, HBA 7, HBD 0, PSA 93.74, QED 0.09
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
InChIKey: LUOBBLNPKHVPJK-ZCJFERALSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory activity against C-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 635.81, ALogP 6.1, HBA 5, HBD 2, PSA 97.98, QED 0.18
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(Cn2cnc3ccccc32)c2ccccc2)CC1
InChIKey: LMLXAFRSRSRFFX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Compound was evaluated for its inhibitory activity against C-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.69, ALogP 6.5, HBA 5, HBD 0, PSA 50.6, QED 0.21
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c2ccccc21
InChIKey: MLKHXLFEYOOYEY-NVNXTCNLSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin)
Measurement: IC50 = 7.62 nM (pChEMBL 8.119999885559082)
Descriptors: MW 353.4, ALogP 2.32, HBA 4, HBD 2, PSA 94.19, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2C
InChIKey: GNCKEUJKZQDWAH-APSNUPSMSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin)
Measurement: IC50 = 3.92 nM (pChEMBL 8.40999984741211)
Descriptors: MW 383.43, ALogP 2.33, HBA 5, HBD 2, PSA 103.42, QED 0.68
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1
InChIKey: UYRIKGJBKKNPSC-UEQQQCIWSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory activity against C-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 656.23, ALogP 6.58, HBA 5, HBD 2, PSA 97.98, QED 0.17
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
InChIKey: BQRVLHNYCPOZSY-VWERDZHISA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory activity against C-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 621.78, ALogP 5.93, HBA 5, HBD 2, PSA 97.98, QED 0.19
Compound (SMILES): COc1ccc2[nH]cc(/C=C3\C(=O)Nc4ccc(S(N)(=O)=O)cc43)c2c1
InChIKey: SDSZFWFNRRXLGU-UUASQNMZSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin)
Measurement: IC50 = 8.82 nM (pChEMBL 8.050000190734863)
Descriptors: MW 369.4, ALogP 2.32, HBA 4, HBD 3, PSA 114.28, QED 0.61
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MIJYXULNPSFWEK-GTOFXWBISA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP1 expressed in Escherichia coli TB1 using p-nitrophenyl phosphate as substrate after 1 hr
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc31)cn2C
InChIKey: IUYOPWGGWWAKPE-NVMNQCDNSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 = 10.09 nM (pChEMBL 8)
Descriptors: MW 411.48, ALogP 2.93, HBA 5, HBD 1, PSA 80.64, QED 0.67
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
InChIKey: YSXFAOWWSOLDFZ-QQKHLPPFSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory activity against C-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 647.82, ALogP 6.27, HBA 5, HBD 2, PSA 97.98, QED 0.13
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(OC)cc13)C(=O)N2
InChIKey: LAQJEWDIRFJSCE-IUXPMGMMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid measured for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 397.46, ALogP 2.59, HBA 5, HBD 2, PSA 89.43, QED 0.66
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1
InChIKey: DAVRJXPJVSQXKU-QQKHLPPFSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory activity against C-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 682.27, ALogP 6.92, HBA 5, HBD 2, PSA 97.98, QED 0.12
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1
InChIKey: NFDWHZURYHOESQ-LMZJGDDPSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory activity against C-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 668.24, ALogP 6.75, HBA 5, HBD 2, PSA 97.98, QED 0.12
Compound (SMILES): CCCN1CCc2cc(F)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: TVIUJNLDORXPPC-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]domperidone from human cloned dopamine D3 receptor expressed in mouse CCL1-3 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.37, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)N3c4ccccc4CC3C)CC2)cc1
InChIKey: BKDQVRCFIJMWOR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Dopamine D4 receptor functional activity was assessed via inhibition of quinpirole stimulated [35S]GTP-gamma-S binding from cell membranes.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.5, ALogP 3.09, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: OCWDFPOKWYMLGH-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human Peroxisome proliferator activated receptor alpha using scintillation proximity assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 416.48, ALogP 4.94, HBA 5, HBD 1, PSA 77.49, QED 0.42
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc2ccc(C)cn12
InChIKey: PGKICPOZCQGAHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.33, ALogP 3.49, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc2ccccn12
InChIKey: XFGHRPOEPNBKEM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 266.3, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MVUYXNQARFGHMJ-DCSNJQJVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]naloxone binding to rat brain homogenate Opioid receptor delta
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 545.64, ALogP 0.71, HBA 6, HBD 6, PSA 176.64, QED 0.18
Compound (SMILES): Cc1sc2nc(N)nc(N)c2c1Cc1ccccc1
InChIKey: UBEKRQCLVPLZMA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Tested for inhibitory activity against dihydrofolate reductase in Lactobacillus casei
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.36, ALogP 2.75, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): Cc1sc2nc(N)nc(N)c2c1-c1ccc(Cl)cc1
InChIKey: JWNWSLQXBITNEM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Tested for inhibitory activity against dihydrofolate reductase in Lactobacillus casei
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.78, ALogP 3.48, HBA 5, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): Cc1c(Cc2ccccc2)sc2nc(N)nc(N)c12
InChIKey: VQQXEPFQMVLAHH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Tested for inhibitory activity against dihydrofolate reductase in Lactobacillus casei
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 270.36, ALogP 2.75, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: ZZCHHVUQYRMYLW-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Compound was tested functionally in vitro for inducing 50% of the maximum alkaline phosphatase activity (Transactivation) against human Peroxisome proliferator activated receptor alpha using transfection assay in CV-1 cells
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 546.62, ALogP 6.61, HBA 6, HBD 2, PSA 101.66, QED 0.17
Compound (SMILES): COC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: KEGOAFNIGUBYHZ-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to bind to human Peroxisome proliferator activated receptor delta using scintillation proximity assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 500.55, ALogP 5.17, HBA 7, HBD 2, PSA 110.89, QED 0.27
Compound (SMILES): Cc1c(-c2ccc(Cl)c(Cl)c2)sc2nc(N)nc(N)c12
InChIKey: YJQGTWXFPZUEAF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Tested for inhibitory activity against dihydrofolate reductase in Lactobacillus casei
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.22, ALogP 4.14, HBA 5, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): Cc1c(-c2ccccc2)sc2nc(N)nc(N)c12
InChIKey: DMKSLYUPVBFQGV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Tested for inhibitory activity against dihydrofolate reductase in Lactobacillus casei
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 256.33, ALogP 2.83, HBA 5, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): COc1ccc(OC)c(CCc2sc3nc(N)nc(N)c3c2C)c1
InChIKey: CORRFHRBZLKMLF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for inhibitory activity against dihydrofolate reductase in human
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 2.97, HBA 7, HBD 2, PSA 96.28, QED 0.74
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: QYVWBXJKZUCSNI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.79, ALogP 6.15, HBA 3, HBD 0, PSA 37.61, QED 0.44
Compound (SMILES): COc1ccc(OC)c(Cc2sc3nc(N)nc(N)c3c2C)c1
InChIKey: WVIZZYJRTWDOHO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for inhibitory activity against dihydrofolate reductase in human
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 330.41, ALogP 2.77, HBA 7, HBD 2, PSA 96.28, QED 0.76
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)N3c4ccccc4C[C@H]3C)CC2)cc1
InChIKey: BKDQVRCFIJMWOR-LJQANCHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Compound was evaluated for its inhibitory activity against the Serotonin transporter
Measurement: Ki = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 363.5, ALogP 3.09, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): COc1ccccc1/C=C1\Cc2ccccc2C1=O
InChIKey: CLFNHKWJZKXJQU-SDNWHVSQSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 250.3, ALogP 3.52, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc2ccc(Cl)cn12
InChIKey: ZSIIKCZWUHINMD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.75, ALogP 3.83, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XFWHGYUORWRMIN-BBACVFHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Compound was evaluated for the [Ca2+] mobilization innstably transfected CHO-K1 cell lines expressing human Cholecystokinin type A receptor
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 782.9, ALogP 2.51, HBA 7, HBD 8, PSA 244.92, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WZHKXNSOCOQYQX-FUAFALNISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 6.08 nM (pChEMBL 8.220000267028809)
Descriptors: MW 873.03, ALogP 1.03, HBA 9, HBD 11, PSA 300.89, QED 0.04
Compound (SMILES): Cc1ccc(-c2c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c3ncccc23)cc1
InChIKey: GIAQQXUCTFYCHO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at Tachykinin receptor 1 by measuring its ability to inhibit [125I]BH-SP binding in human IM-9 cells (Lymphoblast cells).
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 533.47, ALogP 6.22, HBA 4, HBD 0, PSA 55.2, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1
InChIKey: IQYRBWJVVBVMOS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): NCc1cccc(NC(=O)CN2CCCCC(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1
InChIKey: SQJJYHFSTOCHPK-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Compound was tested for inhibition of human activated protein C (APC)
Measurement: IC50 > 130 nM (pChEMBL 6.886000156402588)
Descriptors: MW 470.57, ALogP 3.56, HBA 4, HBD 3, PSA 104.53, QED 0.49
Compound (SMILES): NCc1cccc(NC(=O)CN2CCCCC(NC(=O)CC(c3ccccc3)c3ccccc3)C2=O)c1
InChIKey: XLHDYTQMNPVLMS-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Compound was tested for inhibition of human activated protein C (APC)
Measurement: IC50 > 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 498.63, ALogP 3.8, HBA 4, HBD 3, PSA 104.53, QED 0.42
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(N)nc2ccccc23)c1
InChIKey: NJFGXLMDWIXVEW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 274.33, ALogP 3.46, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Cc1ccc(CN)cc1NC(=O)CN1CCCCC(NC(=O)c2ccc(-c3ccccc3)cc2)C1=O
InChIKey: BVTOALZLIBJPNB-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Compound was tested for inhibition of human activated protein C (APC)
Measurement: IC50 > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 484.6, ALogP 3.87, HBA 4, HBD 3, PSA 104.53, QED 0.47
Compound (SMILES): NCc1ccc(Cl)c(NC(=O)CN2CCCCC(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1
InChIKey: JTDHGVJBDFRZDP-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Compound was tested for inhibition of human activated protein C (APC)
Measurement: IC50 > 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 505.02, ALogP 4.22, HBA 4, HBD 3, PSA 104.53, QED 0.45
Compound (SMILES): COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)Cc4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O
InChIKey: OGRGWTXWAZBJKF-JXWJAAHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory constant for RTX binding to rat spinal cord
Measurement: Ki = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 688.77, ALogP 3.8, HBA 11, HBD 3, PSA 165.89, QED 0.2
Compound (SMILES): Cn1c(=O)c2nc(C3CCCC3)[nH]c2n(C)c1=O
InChIKey: SCVHFRLUNIOSGI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 248.29, ALogP 0.62, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): COc1ccc(-n2cc3c(n2)c(N)nc2ccccc23)cc1
InChIKey: NHWOTOQPRYZNAV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 290.33, ALogP 3.16, HBA 5, HBD 1, PSA 65.96, QED 0.62
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccccc2)cc1
InChIKey: JALUUBQFLPUJMY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Binding affinity of compound towards prostaglandin G/H synthase 1 was evaluated
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 226.28, ALogP 3.54, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): Oc1cccc2c1O[C@H]1CCC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: SQZBAUUHDXMUTO-FNHZYXHNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]OXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 299.41, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RVWNMGKSNGWLOL-GIIHNPQRSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Inhibition of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin binding to CD36 in Sprague-Dawley rat heart membranes after 60 mins by SDS-PAGE analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 887.06, ALogP 1.34, HBA 9, HBD 11, PSA 300.89, QED 0.04
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)C2CCCCC2)CC1
InChIKey: HJFABTUBWNFTBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: pKi value against rat Dopamine receptor D2.
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 345.49, ALogP 2.51, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(N)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: HAFSYIUXFNUVMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERZ4
Assay: Ability to displace [3H]methylscopolamine ([3H]NMS) from mouse cerebral cortex
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 395.44, ALogP 3.09, HBA 9, HBD 2, PSA 140.71, QED 0.27
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C)C(=O)O)c(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: UPBOZIZTMJKSPS-HMCKCBAOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibitory potency against Tyrosine phosphatase SHP2
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 765.81, ALogP 3.87, HBA 11, HBD 6, PSA 236.12, QED 0.08
Compound (SMILES): Nc1nc2ccccc2c2cn(-c3ccccc3)nc12
InChIKey: MVHJGGYPZDDBQV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 260.3, ALogP 3.16, HBA 4, HBD 1, PSA 56.73, QED 0.57
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCN4CCCCC4)CC3)Cc3ccccc32)cc1
InChIKey: VSJPOGSOFYKAOZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor (Compound 7o)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 608.76, ALogP 6.29, HBA 4, HBD 2, PSA 81.75, QED 0.33
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)CC21
InChIKey: YCHYFHOSGQABSW-MUMRKEEXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Effective concentration for inhibition of human Cannabinoid receptor 2-mediated adenylyl cyclase using African green monkey (COS-7) cells transfected with the cDNA of human CB2 receptor
Measurement: EC50 = 116.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 400.56, ALogP 6.32, HBA 3, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): O=Cc1ccn(C2CCN(Cc3ccccc3)CC2)c1
InChIKey: NIMADOZRRAVFFL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 268.36, ALogP 3.14, HBA 3, HBD 0, PSA 25.24, QED 0.8
Compound (SMILES): COc1ccc(N(C)C(=O)CN2C(=O)C(NC(=O)Nc3ccccc3)C(=O)N(c3ccccc3)c3ccccc32)cc1
InChIKey: XSHMFCLLINAWBH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK from CCK1R (unknown origin) expressed in CHO cells
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 563.61, ALogP 4.56, HBA 5, HBD 2, PSA 111.29, QED 0.32
Compound (SMILES): C#Cc1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: CNGQSMFIQRDDKI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 264.37, ALogP 3.31, HBA 2, HBD 0, PSA 8.17, QED 0.77
Compound (SMILES): C[Si](C)(C)C#Cc1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: KUZDNSHRAHWGBG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 336.55
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCOCC4)cc3)nc21
InChIKey: XZEJMVDCQZRHLN-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 5492 nM (pChEMBL 5.260000228881836)
Descriptors: MW 482.37, ALogP 4.88, HBA 7, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): N#CC(C#N)=Cc1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: WHTUEKIFAXDIRP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 316.41, ALogP 3.76, HBA 4, HBD 0, PSA 55.75, QED 0.81
Compound (SMILES): Ic1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: LZMIVAWAFVXKJL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 366.25, ALogP 3.93, HBA 2, HBD 0, PSA 8.17, QED 0.75
Compound (SMILES): C(#Cc1cccn1C1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: LGKGAIBCFWVOCC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 340.47, ALogP 4.73, HBA 2, HBD 0, PSA 8.17, QED 0.63
Compound (SMILES): c1ccc(CN2CCC(n3cccc3-c3cnco3)CC2)cc1
InChIKey: JTHXHSNJAJMWTQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 307.4, ALogP 3.98, HBA 4, HBD 0, PSA 34.2, QED 0.73
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NN)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: PJCKCTODZPQSKT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERZ4
Assay: Ability to displace [3H]methylscopolamine ([3H]NMS) from mouse cerebral cortex
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 410.46, ALogP 2.79, HBA 10, HBD 3, PSA 152.74, QED 0.22
Compound (SMILES): O=Cc1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: DYCKCLZHSRKOSL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 268.36, ALogP 3.14, HBA 3, HBD 0, PSA 25.24, QED 0.8
Compound (SMILES): N#CC(C#N)=Cc1ccn(C2CCN(Cc3ccccc3)CC2)c1
InChIKey: BUGYAANIQPCORQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 316.41, ALogP 3.76, HBA 4, HBD 0, PSA 55.75, QED 0.81