lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: VSEXCRCUHFHFTK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 445.5, ALogP 4.87, HBA 7, HBD 1, PSA 74.09, QED 0.46
Compound (SMILES): COc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIKey: BCCICFKLKIZIHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 445.5, ALogP 4.87, HBA 7, HBD 1, PSA 74.09, QED 0.46
Compound (SMILES): CC(=O)Nc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: VKAFRUIKWMVLKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 472.52, ALogP 4.82, HBA 7, HBD 2, PSA 93.96, QED 0.42
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc(OCc4ccccc4)cc3)n2)cc1
InChIKey: VPSFNIDXLTWLCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 521.6, ALogP 6.44, HBA 7, HBD 1, PSA 74.09, QED 0.25
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: INPGJMSTKSQOMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 483.47, ALogP 5.88, HBA 6, HBD 1, PSA 64.86, QED 0.36
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2CCCN2CCOCC2)n1
InChIKey: UJPJYIXFJSSTRL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.45, ALogP 2.88, HBA 7, HBD 0, PSA 65.3, QED 0.61
Compound (SMILES): CC(C)CCN(C)[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C
InChIKey: VULRFDUFJCQCEM-WUFINQPMSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro N-type [Ca2+] channel blocking potency in IMR-32 human neuroblastoma cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 537.75, ALogP 5.24, HBA 5, HBD 2, PSA 87.74, QED 0.27
Compound (SMILES): CC(C)NC(=O)c1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: NPICKLFNKFSPIG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 500.58, ALogP 5, HBA 7, HBD 2, PSA 93.96, QED 0.37
Compound (SMILES): CC(C)CCN[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)OC(C)(C)C
InChIKey: UELKUDQFDGWQCV-SVBPBHIXSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro N-type [Ca2+] channel blocking potency in IMR-32 human neuroblastoma cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 524.7, ALogP 5.33, HBA 6, HBD 2, PSA 93.73, QED 0.27
Compound (SMILES): COc1cc(/C(C)=N\O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: FPUDFDKQGXUBJA-QQXSKIMKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 441.5, ALogP 4.82, HBA 7, HBD 1, PSA 80.32, QED 0.23
Compound (SMILES): C=C(C)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(OC)c1
InChIKey: LOJPKNKPAIBESJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 424.52, ALogP 5.66, HBA 5, HBD 0, PSA 47.73, QED 0.44
Compound (SMILES): Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIKey: MYXXRVIYUKHKPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 429.5, ALogP 5.17, HBA 6, HBD 1, PSA 64.86, QED 0.47
Compound (SMILES): CNC(=O)c1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: DXBNAKUXYONQGJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 472.52, ALogP 4.22, HBA 7, HBD 2, PSA 93.96, QED 0.44
Compound (SMILES): COc1cc(Br)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: YHSBVXZDWKZHDZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 463.35, ALogP 5.39, HBA 5, HBD 0, PSA 47.73, QED 0.44
Compound (SMILES): NC(=O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIKey: NRSWDNMMJZYTGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.5, ALogP 3.96, HBA 7, HBD 2, PSA 107.95, QED 0.45
Compound (SMILES): Oc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: URDPGLQTEQTXTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.47, ALogP 4.57, HBA 7, HBD 2, PSA 85.09, QED 0.48
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-QZTJIDSGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu-opioid receptor (unknown origin)
Measurement: Ki = 1397 nM (pChEMBL 5.860000133514404)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CC(C)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIKey: VXCGYMIHTIKLPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 457.55, ALogP 5.99, HBA 6, HBD 1, PSA 64.86, QED 0.39
Compound (SMILES): CC(C)CCN[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C
InChIKey: AATUJWNTZMHPPG-SVBPBHIXSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro N-type [Ca2+] channel blocking potency in IMR-32 human neuroblastoma cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 523.72, ALogP 4.9, HBA 5, HBD 3, PSA 96.53, QED 0.26
Compound (SMILES): O=C(O)Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIKey: ZFCPBNYYKRBXCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.51, ALogP 4.49, HBA 7, HBD 2, PSA 102.16, QED 0.41
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc(Cl)cc3)n2)cc1
InChIKey: ZTUCRQHYVRNKFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 449.92, ALogP 5.52, HBA 6, HBD 1, PSA 64.86, QED 0.43
Compound (SMILES): COc1cc(C#N)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: DTBWJCOEWPYXNX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.46, ALogP 4.5, HBA 6, HBD 0, PSA 71.52, QED 0.54
Compound (SMILES): CCc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(OC)c1
InChIKey: HVPFIEOSMSVBFR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 412.51, ALogP 5.19, HBA 5, HBD 0, PSA 47.73, QED 0.48
Compound (SMILES): CCC(=O)Nc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: UMVDESRCPDPTMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 486.55, ALogP 5.21, HBA 7, HBD 2, PSA 93.96, QED 0.37
Compound (SMILES): O=C(O)CCc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIKey: MILXRGMVBUMNEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 487.54, ALogP 4.88, HBA 7, HBD 2, PSA 102.16, QED 0.37
Compound (SMILES): c1ccc(-c2ccccc2)cc1
InChIKey: ZUOUZKKEUPVFJK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 154.21, ALogP 3.35, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): Cc1cccc(C)c1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: WYNFNSAQVGSQMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 443.53, ALogP 5.48, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): COc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: RGWJYCCSHANDCO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.5, ALogP 4.87, HBA 7, HBD 1, PSA 74.09, QED 0.46
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: ZXCZVCUUILSBAR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human Melatonin receptor type 1A stably transfected in human embryonic kidney cells (HEK 293) using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 526.68, ALogP 5.98, HBA 4, HBD 2, PSA 76.66, QED 0.2
Compound (SMILES): Oc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: DCNFVKCZGQMLNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 431.47, ALogP 4.57, HBA 7, HBD 2, PSA 85.09, QED 0.48
Compound (SMILES): COc1cc(/C(C)=N\N)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: SVGACMULNZOBGU-YUMHPJSZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 440.52, ALogP 4.31, HBA 7, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): C=CCOc1ccccc1OCC(O)CNC(C)C
InChIKey: CEMAWMOMDPGJMB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 265.35, ALogP 1.99, HBA 4, HBD 2, PSA 50.72, QED 0.67
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccccc3F)n2)cc1
InChIKey: DTSCAJVWSSGYIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.46, ALogP 5, HBA 6, HBD 1, PSA 64.86, QED 0.48
Compound (SMILES): Cc1ccc(C)c(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: LKSJNDKLXQAPDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 443.53, ALogP 5.48, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): O=C(O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIKey: RJAGYFWKFUIEGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 459.48, ALogP 4.56, HBA 7, HBD 2, PSA 102.16, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIKey: ILMZGRFZRBXPAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 471.58, ALogP 6.16, HBA 6, HBD 1, PSA 64.86, QED 0.38
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: HGANNAJDFZSXBM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human Melatonin receptor type 1A stably transfected in human embryonic kidney cells (HEK 293) using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 568.76, ALogP 7.15, HBA 4, HBD 2, PSA 76.66, QED 0.13
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: PCIZTNLLMNKOKT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human Melatonin receptor type 1A stably transfected in human embryonic kidney cells (HEK 293) using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 540.7, ALogP 6.37, HBA 4, HBD 2, PSA 76.66, QED 0.17
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3cccc(F)c3)n2)cc1
InChIKey: AKMVOBFZFANXPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 433.46, ALogP 5, HBA 6, HBD 1, PSA 64.86, QED 0.48
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: AGGOYESCDGTCOY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 512.65, ALogP 5.59, HBA 4, HBD 2, PSA 76.66, QED 0.23
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: GOVADGSFUNYZTE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human Melatonin receptor type 1A stably transfected in human embryonic kidney cells (HEK 293) using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 484.6, ALogP 4.81, HBA 4, HBD 2, PSA 76.66, QED 0.3
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc4c(c3)OCO4)n2)cc1
InChIKey: OYUMKIMOEUHNPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 459.48, ALogP 4.59, HBA 8, HBD 1, PSA 83.32, QED 0.47
Compound (SMILES): Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1C
InChIKey: ZPVIXTLWEIXXCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 443.53, ALogP 5.48, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): NC(=O)c1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: QNTDXCLSNFTGEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 458.5, ALogP 3.96, HBA 7, HBD 2, PSA 107.95, QED 0.45
Compound (SMILES): CCc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIKey: GLWRGNCTKNNGMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 443.53, ALogP 5.43, HBA 6, HBD 1, PSA 64.86, QED 0.43
Compound (SMILES): Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl
InChIKey: MVWHGTYKUMDIHL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.88, ALogP 7.27, HBA 0, HBD 0, PSA 0, QED 0.47
Compound (SMILES): Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: UVLWMBRFRAMDOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 443.53, ALogP 5.48, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): CCC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(OC)c1
InChIKey: NDYOGQKCYHHFLA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 440.52, ALogP 5.22, HBA 6, HBD 0, PSA 64.8, QED 0.34
Compound (SMILES): CC(O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(O)c1
InChIKey: SABFAXRMOAQYKG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.48, ALogP 4.37, HBA 6, HBD 2, PSA 78.96, QED 0.56
Compound (SMILES): CC(C)(O)CCCSC(CCC(C)(C)CC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: OXUDWECLXIPVHO-KJEVSKRMSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membrane
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 540.17, ALogP 8.67, HBA 4, HBD 2, PSA 70.42, QED 0.21
Compound (SMILES): C[C@H](CCC[C@@H](SCCC(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: CZPNMJZEIGJUET-VIJLZYBPSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membrane
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 512.12, ALogP 7.88, HBA 4, HBD 2, PSA 70.42, QED 0.26
Compound (SMILES): C[C@H](CCC[C@@H](SCCC(=O)N(C)C)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: PGCPEZFBIKAJHB-VIJLZYBPSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membrane
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 525.11, ALogP 7.2, HBA 4, HBD 1, PSA 70.5, QED 0.27
Compound (SMILES): OC1COC(O)C(O)C1O
InChIKey: SRBFZHDQGSBBOR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 150.13, ALogP -2.58, HBA 5, HBD 4, PSA 90.15, QED 0.3
Compound (SMILES): CCOc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: ASPBVUBBCSOPSY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 440.52, ALogP 5.22, HBA 6, HBD 0, PSA 64.8, QED 0.34
Compound (SMILES): CC(=O)Nc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: NXTZIWVLIMODNI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 453.51, ALogP 4.78, HBA 6, HBD 1, PSA 84.67, QED 0.39
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CCN43)[C@@H]1CCC2=O
InChIKey: ABCDBBYVLBHVSH-JKQORVJESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against 5-alpha Reductase-2 on human prostate homogenates from surgically derived benign hyperplastic tissue
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 273.38, ALogP 2.7, HBA 3, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(N(C)C)c1
InChIKey: ZDTVNXBUVXEOBR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 439.53, ALogP 4.88, HBA 6, HBD 0, PSA 58.81, QED 0.37
Compound (SMILES): CC(C)(CC[C@@H](SCc1ccccc1C(C)(C)O)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1)CC(=O)[O-].[Na+]
InChIKey: UEHNYSHALDSLIJ-RYWNGCACSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membrane
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 590.23, ALogP 9.16, HBA 4, HBD 2, PSA 70.42, QED 0.16
Compound (SMILES): CC(C)(CC[C@H](SCc1ccccc1C(C)(C)O)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1)CC(=O)[O-].[Na+]
InChIKey: UEHNYSHALDSLIJ-UCRKPPETSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membrane
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 590.23, ALogP 9.16, HBA 4, HBD 2, PSA 70.42, QED 0.16
Compound (SMILES): C[C@H](CCC[C@H](SCCC(=O)N(C)C)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: PGCPEZFBIKAJHB-SFRWUXESSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membrane
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 525.11, ALogP 7.2, HBA 4, HBD 1, PSA 70.5, QED 0.27
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCN1CCC(c2noc3ccccc23)CC1
InChIKey: WNCLNNYXHNIVAT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 394.47, ALogP 4.3, HBA 6, HBD 0, PSA 64.8, QED 0.56
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: NSXBZYDTTKLTOH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 498.62, ALogP 5.2, HBA 4, HBD 2, PSA 76.66, QED 0.26
Compound (SMILES): CNc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: QUUYXXXDMOJYBU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 425.5, ALogP 4.86, HBA 6, HBD 1, PSA 67.6, QED 0.41
Compound (SMILES): CNc1ccccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: BDNXZVDZNNJIJO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 383.47, ALogP 4.66, HBA 5, HBD 1, PSA 50.53, QED 0.6
Compound (SMILES): CC(C)(O)c1ccccc1CS[C@@H](CCC1(CC(=O)[O-])CC1)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: YAVQKJGBIYESMS-UCRKPPETSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membrane
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 588.21, ALogP 8.91, HBA 4, HBD 2, PSA 70.42, QED 0.16
Compound (SMILES): CSc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: BCKYZQRLPGBIMO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 442.56, ALogP 5.54, HBA 6, HBD 0, PSA 55.57, QED 0.26
Compound (SMILES): CC(C)(CC[C@H](SCCc1ccccn1)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1)CC(=O)[O-].[Na+]
InChIKey: QJCSRHKFXPWLKQ-CZCBIWLKSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membrane
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 547.16, ALogP 8.37, HBA 4, HBD 1, PSA 63.08, QED 0.18
Compound (SMILES): COc1cc(C(=O)N(C)C)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: LCIPVHBFQNHEJP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 455.53, ALogP 4.33, HBA 6, HBD 0, PSA 68.04, QED 0.47
Compound (SMILES): COc1cc(C(N)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: JVYDZVFRGFPGPM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 427.48, ALogP 3.72, HBA 6, HBD 1, PSA 90.82, QED 0.55
Compound (SMILES): COc1cc(C(C)O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: SBKZGLWZGZQVHA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 428.5, ALogP 4.68, HBA 6, HBD 1, PSA 67.96, QED 0.53
Compound (SMILES): COc1cc(C(C)=O)cc(OC)c1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: GWTRXOMITGLYGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 456.51, ALogP 4.84, HBA 7, HBD 0, PSA 74.03, QED 0.34
Compound (SMILES): COc1cc(C(=O)c2ccccc2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: YTLSATPLIMMBNL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 488.56, ALogP 5.86, HBA 6, HBD 0, PSA 64.8, QED 0.22
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1
InChIKey: TWCSPZZMLVXHAF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.46, ALogP 4.82, HBA 5, HBD 0, PSA 55.57, QED 0.42
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(O)c1
InChIKey: JRAOALKNNYGKLE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 412.46, ALogP 4.52, HBA 6, HBD 1, PSA 75.8, QED 0.45
Compound (SMILES): CC(C)(CC[C@@H](SCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)CC(=O)[O-].[Na+]
InChIKey: ZTHFJCPPMRJSOT-AVBZICFKSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membrane
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 588.21, ALogP 9.54, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): CC(C)(CC[C@H](SCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)CC(=O)[O-].[Na+]
InChIKey: ZTHFJCPPMRJSOT-JOJKNUISSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membrane
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 588.21, ALogP 9.54, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): CCCCC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(OC)c1
InChIKey: DVUZZRUXGKHQQK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 468.57, ALogP 6, HBA 6, HBD 0, PSA 64.8, QED 0.25
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(C)c1
InChIKey: VHLOULCGYCOACM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 410.49, ALogP 5.13, HBA 5, HBD 0, PSA 55.57, QED 0.4
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-XFYACQKRSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCN)C(=O)O)cc1
InChIKey: XERJQLWAFDLUGV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for its ability to inhibit purified dihydrofolate reductase(DHFR) from L1210/R81 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 453.51, ALogP 0.53, HBA 10, HBD 5, PSA 199.26, QED 0.27
Compound (SMILES): CC(C)(CC[C@H](SCc1ccccn1)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1)CC(=O)[O-].[Na+]
InChIKey: ATQKBMWPOHXARU-JMAPEOGHSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membrane
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 533.14, ALogP 8.32, HBA 4, HBD 1, PSA 63.08, QED 0.2
Compound (SMILES): COc1cc(C(=O)C(F)(F)F)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: BNRQVDABANQSQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 480.46, ALogP 5.37, HBA 6, HBD 0, PSA 64.8, QED 0.25
Compound (SMILES): C[C@H](CCC[C@H](SCCC(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: CZPNMJZEIGJUET-SFRWUXESSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membrane
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 512.12, ALogP 7.88, HBA 4, HBD 2, PSA 70.42, QED 0.26
Compound (SMILES): COc1cc(C(C)=O)ccc1SCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: LMFSAUMXPCITAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 442.56, ALogP 5.54, HBA 6, HBD 0, PSA 55.57, QED 0.26
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccccc4)CC3)noc2c1
InChIKey: PQMOOBYYHQPYLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 354.43, ALogP 4.62, HBA 4, HBD 0, PSA 38.5, QED 0.61
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: URPSWDOKMDDWIR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 440.52, ALogP 5.22, HBA 6, HBD 0, PSA 64.8, QED 0.34
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XMXHEBAFVSFQEX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 426.49, ALogP 4.83, HBA 6, HBD 0, PSA 64.8, QED 0.38
Compound (SMILES): O=C1CCC(=O)N1CCCCN1CCc2ccccc2C1
InChIKey: ROTVPRFVWZZFFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in the rat brain (hippocampus) using [3H]8-OH-DPAT
Measurement: Ki = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 286.38, ALogP 1.97, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): C=CCCCCC1CCC(CCCCCCCCC)N1
InChIKey: VJYHAIYEEJOCLT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Tested for in vitro inhibition of acetylcholinesterase
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 279.51, ALogP 5.99, HBA 1, HBD 1, PSA 12.03, QED 0.32
Compound (SMILES): C=CCCCCCCCC1=NC(CCCCC=C)CC1
InChIKey: JRNMZRPLKGPMHB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Tested for in vitro inhibition of acetylcholinesterase
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 275.48, ALogP 6.25, HBA 1, HBD 0, PSA 12.36, QED 0.28
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCc2ccccc2C1
InChIKey: JYWCYUOOPJJWQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in the rat brain (hippocampus) using [3H]8-OH-DPAT
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 326.44, ALogP 2.75, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CC(=O)c1ccc2c(c1)OCC(CCN1CCC(c3noc4cc(F)ccc34)CC1)O2
InChIKey: RDYSIFFUFHBZMZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.47, ALogP 4.58, HBA 6, HBD 0, PSA 64.8, QED 0.56
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCc2ccccc2C1
InChIKey: LUPMVYRKJBZCCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in the rat brain (hippocampus) using [3H]8-OH-DPAT
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 334.42, ALogP 3.12, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCCN1CCC(c2noc3cc(Cl)ccc23)CC1
InChIKey: YZFVRDOVVWXHEO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 456.97, ALogP 5.73, HBA 6, HBD 0, PSA 64.8, QED 0.3
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(Cl)ccc23)CC1
InChIKey: MXVZSIZAGFKBIP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.94, ALogP 5.34, HBA 6, HBD 0, PSA 64.8, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)N2CCc3cc(OC)c(C(F)(F)F)cc32)cc1-c1cccnc1
InChIKey: RCKUMMWWCMFKRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.43, ALogP 5.38, HBA 4, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCN1CCc2ccccc2C1
InChIKey: BDVBAODAFJHPEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in the rat brain (hippocampus) using [3H]8-OH-DPAT
Measurement: Ki = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 306.36, ALogP 2.34, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCc2ccccc2C1
InChIKey: NPACWPMACBPAAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in the rat brain (hippocampus) using [3H]8-OH-DPAT
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 354.49, ALogP 3.53, HBA 3, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): CC(CC[C@H](SCCCC(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)CC(=O)[O-].[Na+]
InChIKey: WMZZNYBRKHONBK-UCQSGTEKSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membrane
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 526.14, ALogP 8.28, HBA 4, HBD 2, PSA 70.42, QED 0.22
Compound (SMILES): NCC1OC(OC2C(CSCCOCCSSCCOCCSCC3OC(OC4C(O)C(O)CC(N)C4OC4OC(CN)C(O)C(O)C4N)C(O)C3OC3OC(CN)C(O)C(O)C3N)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O
InChIKey: KWHGXVUTJIEFKA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 REV (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q77Y21
Assay: Tested for the ability to bind the HIV-1 RRE-RNA construct by fluorescence anisotropy
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 1468.75
Compound (SMILES): C[n+]1ccccc1C=NO.[I-]
InChIKey: QNBVYCDYFJUNLO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 137.16, ALogP 0.32, HBA 2, HBD 1, PSA 36.47, QED 0.26
Compound (SMILES): COc1cc(C(C)=O)ccc1NCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: MDVOAKSPEFVXPL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 425.5, ALogP 4.86, HBA 6, HBD 1, PSA 67.6, QED 0.41
Compound (SMILES): COc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1C(C)=O
InChIKey: XPIKLKLJSVJPIO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 426.49, ALogP 4.83, HBA 6, HBD 0, PSA 64.8, QED 0.38
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(F)c(C)c(-c3cccnc3)c1)CC2
InChIKey: WZBAGSREBJLWKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.42, ALogP 5.82, HBA 3, HBD 1, PSA 54.46, QED 0.52
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCN1CCC(c2noc3cc(Cl)ccc23)CC1
InChIKey: AITQIGCIBUOIAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 428.92, ALogP 4.95, HBA 6, HBD 0, PSA 64.8, QED 0.5
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(-c3ccccc3)cc(-c3cccnc3)c1)CC2
InChIKey: AQKLFYUGEBTKMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 489.5, ALogP 7.04, HBA 3, HBD 1, PSA 54.46, QED 0.33
Compound (SMILES): C=CCCCCCCCC1CCC(CCCCC=C)N1
InChIKey: YCQNSAJAZIVRFR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Tested for in vitro inhibition of acetylcholinesterase
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.5, ALogP 5.77, HBA 1, HBD 1, PSA 12.03, QED 0.33
Compound (SMILES): COc1ccc(NC(C)=O)cc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: KJAGCMXHUYDGQP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 441.5, ALogP 4.58, HBA 6, HBD 1, PSA 76.83, QED 0.52
Compound (SMILES): CC(=O)c1cc(C)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: WVTCHDNRUWZFHP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 410.49, ALogP 5.13, HBA 5, HBD 0, PSA 55.57, QED 0.4
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(C)c(-c3cccnc3)c1)CC2
InChIKey: PZNJOBNPOKNKKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.43, ALogP 5.68, HBA 3, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): Nc1ccccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: ADTNCVXMQJPBHL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 369.44, ALogP 4.2, HBA 5, HBD 1, PSA 64.52, QED 0.52
Compound (SMILES): COc1ccccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: HDATZBFHKKNXAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 384.45, ALogP 4.62, HBA 5, HBD 0, PSA 47.73, QED 0.56
Compound (SMILES): CC(=O)c1cccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: LZBWQSMPSLARFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 396.46, ALogP 4.82, HBA 5, HBD 0, PSA 55.57, QED 0.42
Compound (SMILES): COc1cc2cc[nH]c2cc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: VEVRYAZMLSNPBA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]spiperone from rat striatum.
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 423.49, ALogP 5.11, HBA 5, HBD 1, PSA 63.52, QED 0.42