lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Nc2ccnc(Nc3cccc(Br)c3)n2)cc1O
InChIKey: CEXKXUHVXAGOLB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 371.24, ALogP 4.74, HBA 5, HBD 3, PSA 70.07, QED 0.62
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](CNS(=O)(=O)CS(=O)(=O)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: QXTCYJUSNXVKHY-HVIRUEHBSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMP dehydrogenase 1
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 665.69, ALogP -4.76, HBA 18, HBD 8, PSA 317.32, QED 0.1
Compound (SMILES): COc1c(C)c2c(c(O)c1CCNS(=O)(=O)CS(=O)(=O)NC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: RDGZCUQTFOUMIU-JKWAKEATSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMP dehydrogenase 1
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 643.66, ALogP -2.24, HBA 16, HBD 6, PSA 267.41, QED 0.12
Compound (SMILES): COc1c(C)c2c(c(O)c1CCNS(=O)(=O)CS(=O)(=O)NC[C@H]1O[C@@H](n3cnc4c(N)nc(-c5ccccc5)nc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: VLPZIIRPDITLBU-VUZJQGPZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMP dehydrogenase 1
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 719.75, ALogP -0.57, HBA 16, HBD 6, PSA 267.41, QED 0.1
Compound (SMILES): C#Cc1nc(N)c2ncn([C@@H]3O[C@H](CNS(=O)(=O)CS(=O)(=O)NCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@@H](O)[C@H]3O)c2n1
InChIKey: NGRLZTQBDOYXCS-DFOYNDKMSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMP dehydrogenase 1
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 667.68, ALogP -2.26, HBA 16, HBD 6, PSA 267.41, QED 0.09
Compound (SMILES): CCc1nc(N)c2ncn([C@@H]3O[C@H](CNS(=O)(=O)CS(=O)(=O)NCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@@H](O)[C@H]3O)c2n1
InChIKey: DCQKHEMAPIPCEE-DFOYNDKMSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMP dehydrogenase 1
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 671.71, ALogP -1.68, HBA 16, HBD 6, PSA 267.41, QED 0.12
Compound (SMILES): COc1c(C)c2c(c(O)c1CCNS(=O)(=O)CS(N)(=O)=O)C(=O)OC2
InChIKey: IVAOVFUEHDFBPQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMP dehydrogenase 1
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 394.43, ALogP -0.91, HBA 8, HBD 3, PSA 162.09, QED 0.5
Compound (SMILES): COc1c(C)c2c(c(O)c1CCO)C(=O)OC2
InChIKey: CLFMXJZUAZXYDX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMP dehydrogenase 1
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 238.24, ALogP 0.91, HBA 5, HBD 2, PSA 75.99, QED 0.77
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)CS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: ZPWCBZZCRFJSNA-IOSLPCCCSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMP dehydrogenase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 423.43, ALogP -3.81, HBA 12, HBD 5, PSA 225.64, QED 0.3
Compound (SMILES): COc1c(O)c(O)c(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12
InChIKey: XNXWWNNKDCMQFM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 332.26, ALogP 2, HBA 8, HBD 5, PSA 140.59, QED 0.45
Compound (SMILES): COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(OC)c1O
InChIKey: MHNXDSMXWXLYJL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.63
Compound (SMILES): COc1c(OC)c(OC)c2c(=O)cc(-c3ccc(O)cc3)oc2c1OC
InChIKey: IECRXMSGDFIOEY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 159.96 nM (pChEMBL 6.800000190734863)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1O
InChIKey: JGIZDMYNYXRHAN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.63
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(=O)[nH]c3ccc(C)cc32)c1
InChIKey: GZDOLLSEGONNFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity assessed as incorporation of radioactive dTTP into poly(rA)/oligo(DT)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 316.38, ALogP 2.49, HBA 4, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): Cc1ccc2[nH]c(=O)n(S(=O)(=O)c3cc(F)cc(F)c3)c2c1
InChIKey: KJZBBBUIVGKYQP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity assessed as incorporation of radioactive dTTP into poly(rA)/oligo(DT)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.31, ALogP 2.15, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): Cc1cc(C)cc(Cn2c(=O)[nH]c3cc(F)c(Cl)cc32)c1
InChIKey: IIIANDKHBBRFGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity assessed as incorporation of radioactive dTTP into poly(rA)/oligo(DT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.75, ALogP 3.79, HBA 2, HBD 1, PSA 37.79, QED 0.77
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(=O)[nH]c3cc(F)c(Cl)cc32)c1
InChIKey: KVUKDRZQOJQUKH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity assessed as incorporation of radioactive dTTP into poly(rA)/oligo(DT)
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 354.79, ALogP 2.98, HBA 4, HBD 1, PSA 71.93, QED 0.77
Compound (SMILES): O=c1[nH]c2cc(F)c(Cl)cc2n1Cc1cc(F)cc(F)c1
InChIKey: JYWCOSPTGRQYHC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity assessed as incorporation of radioactive dTTP into poly(rA)/oligo(DT)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 312.68, ALogP 3.45, HBA 2, HBD 1, PSA 37.79, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCSc2nc3ccccc3[nH]2)CC1
InChIKey: GBDVGAJUKZQRFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 368.51, ALogP 3.49, HBA 5, HBD 1, PSA 44.39, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCSc2nc3ccccc3s2)CC1
InChIKey: JNIWBWPRMZRFLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 385.56, ALogP 4.22, HBA 6, HBD 0, PSA 28.6, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCSc2nc3ccccc3o2)CC1
InChIKey: AEFFAERGIKPYMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 369.49, ALogP 3.75, HBA 6, HBD 0, PSA 41.74, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)cc1
InChIKey: GCOLOHHGJZMKIR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labeled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human p38alpha by fluorescence polarization
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 398.51, ALogP 5.36, HBA 2, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-n3c(C)ccc3C)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: FFNCOUZIZMLFNJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labeled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human p38alpha by fluorescence polarization
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 477.61, ALogP 6.46, HBA 3, HBD 2, PSA 63.13, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-c3ccoc3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: YIMORLFQIDTJNM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labeled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human p38alpha by fluorescence polarization
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 450.54, ALogP 6.31, HBA 3, HBD 2, PSA 71.34, QED 0.35
Compound (SMILES): Clc1ccc2c(NCCCNCCCCCCOc3cccc4[nH]c5ccccc5c34)c3c(nc2c1)CCCC3
InChIKey: CFVHUTNSNQLFIJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 555.17, ALogP 8.43, HBA 4, HBD 3, PSA 61.97, QED 0.13
Compound (SMILES): CCCc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: HIASMWINOBPTSS-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR using dihydrofolic acid substrate and NADPH cofactor
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 472.53, ALogP 2.27, HBA 8, HBD 6, PSA 197.31, QED 0.25
Compound (SMILES): CC(C)c1c(Sc2ccc(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: VITYIWQPGWVLBX-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR using dihydrofolic acid substrate and NADPH cofactor
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 486.55, ALogP 2.37, HBA 8, HBD 6, PSA 197.31, QED 0.25
Compound (SMILES): CCN(CC)C(=O)/C=C/c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIKey: GLKZLGGCNUQEAN-RMKNXTFCSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.55, ALogP 5.58, HBA 5, HBD 2, PSA 84.81, QED 0.39
Compound (SMILES): CCNC(=O)/C=C/c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIKey: YROCVAOLJXRFKK-QPJJXVBHSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 401.5, ALogP 4.85, HBA 5, HBD 3, PSA 93.6, QED 0.42
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)Nc4ccccc4)cc23)ccc2[nH]ccc12
InChIKey: QQVBBJUQEBYOFD-JXMROGBWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 449.54, ALogP 6.35, HBA 5, HBD 3, PSA 93.6, QED 0.27
Compound (SMILES): COCCNC(=O)/C=C/c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIKey: GDORNNADINCMRQ-ZZXKWVIFSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 431.52, ALogP 4.48, HBA 6, HBD 3, PSA 102.83, QED 0.3
Compound (SMILES): Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIKey: GDGXJFJBRMKYDL-FYWRMAATSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 516.45, ALogP 8.17, HBA 5, HBD 0, PSA 47.78, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)Nc2nncs2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: MFXFNCJMIVXUGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.48, ALogP 3.91, HBA 5, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(C)n[nH]c4c3)c2cc1OC
InChIKey: GZELITDCOZGUPD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 335.37, ALogP 3.58, HBA 6, HBD 2, PSA 84.95, QED 0.59
Compound (SMILES): COc1cc(Nc2nccc(Nc3ccc4c(C)n[nH]c4c3)n2)cc(OC)c1OC
InChIKey: SQQAPOSROFWHIB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 (44 to 168 residues) expressed in Escherichia coli BL21 (DE3) incubated for 1 hr by chromatography method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 406.45, ALogP 4.17, HBA 8, HBD 3, PSA 106.21, QED 0.42
Compound (SMILES): COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(O)c(O)c3)oc2c1OC
InChIKey: LKKLVMXAJXQJNO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 374.35, ALogP 2.91, HBA 8, HBD 2, PSA 107.59, QED 0.66
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1O
InChIKey: SQYJGJIGIBPVLM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 316.27, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.42
Compound (SMILES): O=c1[nH]c2cc(F)c(Cl)cc2n1Cc1c(F)cccc1F
InChIKey: BNMRVQMGCHLQOG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity assessed as incorporation of radioactive dTTP into poly(rA)/oligo(DT)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 312.68, ALogP 3.45, HBA 2, HBD 1, PSA 37.79, QED 0.77
Compound (SMILES): Cc1cc(C)cc(Cn2c(=O)[nH]c3ccc(C(F)(F)F)cc32)c1
InChIKey: RBNVARLHLGENGW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity assessed as incorporation of radioactive dTTP into poly(rA)/oligo(DT)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 320.31, ALogP 4.01, HBA 2, HBD 1, PSA 37.79, QED 0.76
Compound (SMILES): O=c1[nH]c2ccc(C(F)(F)F)cc2n1Cc1c(F)cccc1F
InChIKey: MSZLRJMCIIYHJP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity assessed as incorporation of radioactive dTTP into poly(rA)/oligo(DT)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 328.24, ALogP 3.67, HBA 2, HBD 1, PSA 37.79, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccccc1N1CCN(CCSc2nc3ccccc3[nH]2)CC1
InChIKey: DRRVBLIPLMHHGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 383.48, ALogP 3.39, HBA 6, HBD 1, PSA 78.3, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccccc1N1CCN(CCSc2nc3ccccc3s2)CC1
InChIKey: CQJJVTWUSAFIND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 1702 nM (pChEMBL 5.769999980926514)
Descriptors: MW 400.53, ALogP 4.12, HBA 7, HBD 0, PSA 62.51, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccccc1N1CCN(CCSc2nc3ccccc3o2)CC1
InChIKey: LBIVPEPLOOCBEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 384.46, ALogP 3.65, HBA 7, HBD 0, PSA 75.65, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc3ccccc3[nH]2)CC1
InChIKey: JJRBIHWPHISASR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 382.53, ALogP 3.88, HBA 5, HBD 1, PSA 44.39, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc3ccccc3s2)CC1
InChIKey: XGBAGSLZEBECDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 399.59, ALogP 4.61, HBA 6, HBD 0, PSA 28.6, QED 0.43
Compound (SMILES): COc1ccc2c(=O)n(-c3ccc(OCCCN4CCCC4)cc3)c(C)nc2c1
InChIKey: IHKNQMXGZAHPFS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 393.49, ALogP 3.57, HBA 6, HBD 0, PSA 56.59, QED 0.57
Compound (SMILES): CCN(CC)CCCOc1ccc(-n2c(C)nc3ccccc3c2=O)cc1
InChIKey: UVIHFHMSMYXWGT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 365.48, ALogP 3.8, HBA 5, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: PEXQMYKPVANJKN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 363.46, ALogP 3.56, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCCCC2)cc1
InChIKey: YJAKSFIWYQQJBZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 391.52, ALogP 4.34, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)(C)C)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: GZGRGXPFYDFNHF-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Binding affinity to human EPHA3
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 440.59, ALogP 6.35, HBA 2, HBD 2, PSA 58.2, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-c3ccccn3)c2)cc1-c1ccc(C(=O)Nc2cccc(C#N)c2)cc1
InChIKey: CQXRXQKTIQDXLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labeled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human p38alpha by fluorescence polarization
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 508.58, ALogP 7.1, HBA 4, HBD 2, PSA 94.88, QED 0.26
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(C#N)c4)cc3)c2)c1
InChIKey: VKNTWAZKCXRNTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labeled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human p38alpha by fluorescence polarization
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 488.55, ALogP 6, HBA 4, HBD 3, PSA 111.09, QED 0.31
Compound (SMILES): CCCc1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12
InChIKey: GIGFVNFADXXCQC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 368.29, ALogP 4.53, HBA 5, HBD 3, PSA 93.61, QED 0.63
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N(C)CCN(C)C)cc23)ccc2[nH]ccc12
InChIKey: RLJSCSODGXVAEX-VMPITWQZSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.59, ALogP 4.73, HBA 6, HBD 2, PSA 88.05, QED 0.39
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)NN(C)C)cc23)ccc2[nH]ccc12
InChIKey: MMBXHOMWDHTANV-QPJJXVBHSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.51, ALogP 4.31, HBA 6, HBD 3, PSA 96.84, QED 0.33
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)NN4CCCC4)cc23)ccc2[nH]ccc12
InChIKey: LNLLTZUEPWPAPX-QPJJXVBHSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 442.55, ALogP 4.84, HBA 6, HBD 3, PSA 96.84, QED 0.38
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(CCC(=O)N4CCCC4)cc23)ccc2[nH]ccc12
InChIKey: AOEGOLJDNMUHTC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.55, ALogP 5.26, HBA 5, HBD 2, PSA 84.81, QED 0.45
Compound (SMILES): Nc1ccccc1SCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: PGYRTAKPHAXCFJ-UHFFFAOYSA-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 332.88, ALogP 5.34, HBA 4, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): CCNC(=O)c1ccc(C)c(-c2ccc(C(=O)NCC3CC3)cc2)c1
InChIKey: OZCXKBIYALLVRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 336.44, ALogP 3.55, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CCCNC(=O)c1ccc(C)c(-c2ccc(C(=O)NCC3CC3)cc2)c1
InChIKey: OANOYUOOOJQIPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 350.46, ALogP 3.94, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)NCC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: VRXJFGJYIQDYSE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 362.47, ALogP 3.94, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NCC(C)C)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: ZJINMBRTUAKBIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 364.49, ALogP 4.19, HBA 2, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): Cc1n[nH]c2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc12
InChIKey: HSCPAFQDYZFJML-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2-mediated proliferation of HUVEC
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 409.48, ALogP 2.82, HBA 7, HBD 3, PSA 129.89, QED 0.46
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1Cc1ccccc1
InChIKey: MGWSCJCLMDQNGB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2-mediated proliferation of HUVEC
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 499.6, ALogP 4.34, HBA 8, HBD 2, PSA 119.03, QED 0.34
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)CCCn2nc(-n3ccnc3)ccc2=O)CC1
InChIKey: JVWHNXYYECRFTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortex membrane
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 436.52, ALogP 1.96, HBA 8, HBD 0, PSA 85.49, QED 0.54
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C(=O)CCCn2nc(-n3ccnc3)ccc2=O)CC1
InChIKey: IDZNXYGKFNNKTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortex membrane
Measurement: Ki = 1556 nM (pChEMBL 5.809999942779541)
Descriptors: MW 450.54, ALogP 2.35, HBA 8, HBD 0, PSA 85.49, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)Cn2nc(-n3ccnc3)ccc2=O)CC1
InChIKey: ZUCJFDAHTYHJNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortex membrane
Measurement: Ki = 2067 nM (pChEMBL 5.679999828338623)
Descriptors: MW 437.5, ALogP 0.38, HBA 9, HBD 1, PSA 97.52, QED 0.54
Compound (SMILES): CCOc1ccccc1N1CCN(CCNC(=O)Cn2nc(-n3ccnc3)ccc2=O)CC1
InChIKey: IKIFHOXUHAIWSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortex membrane
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 451.53, ALogP 0.77, HBA 9, HBD 1, PSA 97.52, QED 0.51
Compound (SMILES): CCOc1ccccc1O[C@H](c1ccc(I)cc1)[C@H]1CNCCO1
InChIKey: RVASAZVCHKJYMY-RTBURBONSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain SERT
Measurement: Ki = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 439.29, ALogP 3.8, HBA 4, HBD 1, PSA 39.72, QED 0.7
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for CLK1 kinase domain
Measurement: Kd = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): C=CCOC(=O)/C(C#N)=C1\S[C@@H](CNc2ccc(NC(=O)NCCN3CCCC3)cc2)C(=O)N1CC
InChIKey: PZEVZIABHWNVMI-HWNIBJRTSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 512.64, ALogP 2.74, HBA 8, HBD 3, PSA 126.8, QED 0.18
Compound (SMILES): C=CCOC(=O)/C(C#N)=C1\SC(CNc2ccc(C(C)=O)cc2)C(=O)N1CC
InChIKey: YIDXKEGWLMTUBI-MNDPQUGUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 399.47, ALogP 2.73, HBA 7, HBD 1, PSA 99.5, QED 0.24
Compound (SMILES): CN(CCN1CCCCC1)C(=O)N1CCC2(CC1)OC(=O)c1ccccc12
InChIKey: OPICQGZFKRRTAK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of (R)-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 371.48, ALogP 2.69, HBA 4, HBD 0, PSA 53.09, QED 0.77
Compound (SMILES): CN(CCN1CCCCC1)C(=O)N1CCC2(CC1)OCc1ccccc12
InChIKey: ONGCGJBTVIZKLI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of (R)-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 357.5, ALogP 3.05, HBA 3, HBD 0, PSA 36.02, QED 0.83
Compound (SMILES): CN(CCN1CCCCC1)C(=O)[C@H]1CC[C@@]2(CC1)OC(=O)c1ccccc12
InChIKey: ODRJZKUJAYVKSJ-VVOJOOEHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of (R)-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 370.49, ALogP 3.19, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C(=O)O[C@]21CC[C@H](C(=O)N(C)CCN2CCCCC2)CC1
InChIKey: AEWLECDUIOHVBW-QBNMFFNISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of (R)-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 400.52, ALogP 3.2, HBA 5, HBD 0, PSA 59.08, QED 0.71
Compound (SMILES): COc1ccc2c(c1)[C@]1(CC[C@@H](C(=O)N(C)CCN3CCCCC3)CC1)OC2=O
InChIKey: WYQDIMPYESSFEU-QBNMFFNISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of (R)-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 400.52, ALogP 3.2, HBA 5, HBD 0, PSA 59.08, QED 0.71
Compound (SMILES): FC(F)(F)c1cnc(Nc2nc(-c3ccccn3)cs2)c(Cl)c1
InChIKey: JZFSHWNLSKVTCR-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.76, ALogP 5.02, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): Cc1ccnc(Nc2nc(-c3ccccn3)cs2)c1
InChIKey: QMEBVRXZLKAAIG-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): c1ccc2c(c1)CCC[C@H]2Nc1nc2ccccc2[nH]1
InChIKey: XZIZUQSOFMLIIR-CQSZACIVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 1393 nM (pChEMBL 5.860000133514404)
Descriptors: MW 263.34, ALogP 4.05, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): Cc1ccc(-c2ccc3c4c([nH]c3c2)-c2cc(O)c(C(=O)O)cc2CC4)cc1C
InChIKey: FEANZFGLIXKDJJ-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 383.45, ALogP 5.62, HBA 2, HBD 3, PSA 73.32, QED 0.42
Compound (SMILES): Cc1cc(C)cc(-c2ccc3c4c([nH]c3c2)-c2cc(O)c(C(=O)O)cc2CC4)c1
InChIKey: BIVCSCVSPSZJON-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 383.45, ALogP 5.62, HBA 2, HBD 3, PSA 73.32, QED 0.42
Compound (SMILES): Cc1cc(-c2ccc3c4c([nH]c3c2)-c2cc(O)c(C(=O)O)cc2CC4)ccc1F
InChIKey: ARVZEAPYEMTUPV-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 387.41, ALogP 5.45, HBA 2, HBD 3, PSA 73.32, QED 0.43
Compound (SMILES): O=C(O)c1cc2c(cc1O)-c1[nH]c3cc(-c4cccc(C(F)(F)F)c4)ccc3c1CC2
InChIKey: XSJJPXNHHNHHSG-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 423.39, ALogP 6.02, HBA 2, HBD 3, PSA 73.32, QED 0.37
Compound (SMILES): Oc1ccc(CCc2ccc(O)cc2O)c(O)c1
InChIKey: WKIFTWPZTZUMRN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 246.26, ALogP 2.29, HBA 4, HBD 4, PSA 80.92, QED 0.67
Compound (SMILES): Clc1ccc(CN(CC/C=C/c2ccccc2)n2cncn2)c(Cl)c1
InChIKey: UOVONACJLHZOCD-XBXARRHUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 373.29, ALogP 4.83, HBA 4, HBD 0, PSA 33.95, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(CN(CC/C=C/c2ccccc2)n2cncn2)cc1
InChIKey: YIAWAXWXGXPSJH-YRNVUSSQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.51, ALogP 4.82, HBA 4, HBD 0, PSA 33.95, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccs2)n2cncn2)cc1
InChIKey: MQLREQDMUMFFGH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 326.47, ALogP 3.98, HBA 5, HBD 0, PSA 33.95, QED 0.71
Compound (SMILES): Clc1ccc(CN(Cc2ccc(-c3ccccc3)cc2)n2ccnc2)s1
InChIKey: DOMWLCYWZKEADB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 379.92, ALogP 5.6, HBA 4, HBD 0, PSA 21.06, QED 0.43
Compound (SMILES): Brc1cccc(-c2cnn3c(-c4ccccc4)cc(-c4ccccc4)nc23)c1
InChIKey: PUONRUDNJAWKNL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.32, ALogP 6.49, HBA 3, HBD 0, PSA 30.19, QED 0.33
Compound (SMILES): CC(C)n1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(F)cc2)CC1
InChIKey: BDLBQEJTZWWSND-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of FLAG tagged human recombinant 11beta-HSD1 reductase activity expressed in Trichoplusia ni Hi5 cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 405.39, ALogP 5.64, HBA 4, HBD 0, PSA 39.94, QED 0.52
Compound (SMILES): Cc1cc(C)c(Nc2nc3ccccc3n2-c2cc(N)ncn2)c(Br)c1
InChIKey: AMXFBJCSYDYPNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by lance assay
Measurement: IC50 = 1355 nM (pChEMBL 5.869999885559082)
Descriptors: MW 409.29, ALogP 4.52, HBA 6, HBD 2, PSA 81.65, QED 0.52
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: KCFYRZYFGXYNKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by lance assay
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 350.81, ALogP 4.1, HBA 6, HBD 2, PSA 81.65, QED 0.58
Compound (SMILES): Cc1cc(C)c(Nc2nc3ccccc3n2-c2cc(N)ncn2)c(C)c1
InChIKey: ZPRJXZVPSKFXMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by lance assay
Measurement: IC50 = 1785 nM (pChEMBL 5.75)
Descriptors: MW 344.42, ALogP 4.07, HBA 6, HBD 2, PSA 81.65, QED 0.59
Compound (SMILES): Cc1ccc(N2CCN([C@@H](C)[C@H]3C[C@]3(C)c3ccccc3)CC2)c(C)c1
InChIKey: JUUPBTSCNSERAG-BGWNEDDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]YM-09151-2 from human dopamine D2S receptor in membrane suspensions by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.53, ALogP 4.79, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCNC(=O)Cn2nc(-n3ccnc3)ccc2=O)CC1
InChIKey: ZVMKBDYTFXTZIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortex membrane
Measurement: Ki = 1911 nM (pChEMBL 5.71999979019165)
Descriptors: MW 465.56, ALogP 1.15, HBA 9, HBD 1, PSA 97.52, QED 0.51
Compound (SMILES): c1ccc(OCC2[C@H]3CN(Cc4nc5cccc6c5n4CCC6)C[C@@H]23)cc1
InChIKey: YNRYFNKQPSKVQR-YOFSQIOKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat mGluR2 receptor expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 359.47, ALogP 3.74, HBA 4, HBD 0, PSA 30.29, QED 0.7
Compound (SMILES): Cn1c(CN2C[C@@H]3C(COc4cccc(-c5ccccc5)c4)[C@@H]3C2)nc2ccccc21
InChIKey: DJHVINVBCJUYRT-VSGJHWFKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat mGluR2 receptor expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 409.53, ALogP 5, HBA 4, HBD 0, PSA 30.29, QED 0.45
Compound (SMILES): Cn1c(CN2C[C@@H]3C(COc4cc(F)ccc4F)[C@@H]3C2)nc2ccccc21
InChIKey: HIZJQKRTPMIKGW-XYPWUTKMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat mGluR2 receptor expressed in HEK cells by FLIPR assay in presence of glutamate
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 369.42, ALogP 3.61, HBA 4, HBD 0, PSA 30.29, QED 0.69
Compound (SMILES): CCN(CC)CCNC(=O)c1c[nH]c2ccc(N/C=c3/s/c(=C(/C#N)C(=O)NCC(F)(F)F)n(CC)c3=O)cc12
InChIKey: FPPKKTYWKBNCQJ-HSVWJNBRSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 577.63, ALogP 1.69, HBA 8, HBD 4, PSA 135.05, QED 0.27
Compound (SMILES): COc1cccc2c1[C@]1(CC[C@@H](C(=O)N(C)CCN3CCCCC3)CC1)OC2=O
InChIKey: HTAUIWGHWGTTSA-QBNMFFNISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of (R)-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 400.52, ALogP 3.2, HBA 5, HBD 0, PSA 59.08, QED 0.71
Compound (SMILES): C=C1C(=O)OC(CCCCCCCC)C1C(=O)O
InChIKey: VCWLZDVWHQVAJU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.33, ALogP 2.92, HBA 3, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): COc1ccc(CCC(=O)NCC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3C2c2ccccc2)cc1
InChIKey: LTKBJSJHKAFSBR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 506, ALogP 3.99, HBA 4, HBD 1, PSA 78.95, QED 0.53
Compound (SMILES): O=C(CCc1ccccc1)NCC(=O)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: ZBWMUFAKPSHRGZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 406.91, ALogP 4.29, HBA 2, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): CN(C)c1ccc(-c2ccc3c4c([nH]c3c2)-c2cc(O)c(C(=O)O)cc2CC4)cc1
InChIKey: FKLAYGMSXDEMTN-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 398.46, ALogP 5.07, HBA 3, HBD 3, PSA 76.56, QED 0.45
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1cccc(F)c1)c1cccc(F)c1
InChIKey: JQODSYNHBPRORC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.38, ALogP 3.74, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: RFDAXGBKSBMVFF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.4, ALogP 4.48, HBA 2, HBD 2, PSA 58.2, QED 0.57
Compound (SMILES): COc1ccc(C(NC(=O)CNC(=O)c2ccc(F)cc2)c2ccccc2)cc1
InChIKey: ZJRBVCCQUXNYDM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 392.43, ALogP 3.47, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1n[nH]c2ccccc12
InChIKey: CMBJQJBQELVJHE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1-receptor expressed in CHO-K1 cells coexpressing G-alpha16 by Fluo-4-AM dye based calcium mobilization assay
Measurement: EC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 295.39, ALogP 3.26, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): Clc1ccc(CN(Cc2ccccc2)n2ccnc2)s1
InChIKey: VPJAJIXZNIFDRU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 303.82, ALogP 3.94, HBA 4, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)CC)c1-3
InChIKey: FKAOLIWLWAYCIA-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]SCH23390 from rat 5HT1A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 4.53, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1
InChIKey: UKCKRTPVYWRRHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 458.53, ALogP 4.65, HBA 4, HBD 1, PSA 44.27, QED 0.62
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1
InChIKey: CRCUINALVBZFCY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 492.97, ALogP 5.3, HBA 4, HBD 1, PSA 44.27, QED 0.54
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCN(Cc3ccccc3Cl)CC2)CC1
InChIKey: AQMPTYUVSBXZPZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 424.98, ALogP 4.28, HBA 4, HBD 1, PSA 44.27, QED 0.68