lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Mus musculus
UniProt: P43404
Assay: Inhibition of Tel-fused ZAP70 in mouse BA/F3 cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): Cc1ccc2nc(-c3cccc(C[C@H](O)/C=C/[C@H]4CCC(=O)N4CCSc4nc(C(=O)O)cs4)c3)oc2c1
InChIKey: JUFYXGLEONTECM-KSFASEQNSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 549.67, ALogP 5.2, HBA 8, HBD 2, PSA 116.76, QED 0.2
Compound (SMILES): Cc1cccc2oc(-c3cccc(C[C@H](O)/C=C/[C@H]4CCC(=O)N4CCSc4nc(C(=O)O)cs4)c3)nc12
InChIKey: LBKVVYLADFVUQO-BPFVEMAFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 549.67, ALogP 5.2, HBA 8, HBD 2, PSA 116.76, QED 0.2
Compound (SMILES): Cc1cc(C)c2oc(-c3cccc(C[C@H](O)/C=C/[C@H]4CCC(=O)N4CCSc4nc(C(=O)O)cs4)c3)nc2c1
InChIKey: BBHKUNBVRUJLON-KLJHTQCXSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 563.7, ALogP 5.51, HBA 8, HBD 2, PSA 116.76, QED 0.19
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3nc4cc(Cl)ccc4o3)c2)n1
InChIKey: GITXCHGAXFCMKG-CNIPWFDFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 570.09, ALogP 5.55, HBA 8, HBD 2, PSA 116.76, QED 0.19
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1OC
InChIKey: DJKQOEXUDHHMJK-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.33, ALogP 3.03, HBA 5, HBD 2, PSA 71.53, QED 0.56
Compound (SMILES): CC(=O)NCCc1ccc(O)c(-c2c(O)c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(=O)O)c2C(=O)O)C3=O)c1
InChIKey: IHLWXZNPOVMUFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RNase H using 5'-GAUCUGAGCCUGGGAGCU-3'-FAM RNA/BHQ-5'-AGCTCCCAGGCTCAGATC-3' DNA as substrate measured after 60 mins by FRET analysis
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 537.43, ALogP 1.73, HBA 10, HBD 8, PSA 238.99, QED 0.13
Compound (SMILES): Clc1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)cc1
InChIKey: KLXKCCCIYMYATJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor by radioligand displacement assay
Measurement: Ki = 4647 nM (pChEMBL 5.329999923706055)
Descriptors: MW 371.94, ALogP 4.7, HBA 4, HBD 0, PSA 19.37, QED 0.65
Compound (SMILES): Clc1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)cc1
InChIKey: SCUPEGWTGGLXHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor by radioligand displacement assay
Measurement: Ki = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 385.96, ALogP 5.09, HBA 4, HBD 0, PSA 19.37, QED 0.55
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2nc3ccccc3s2)CC1
InChIKey: CZOXEMUHIJZXSF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.98, ALogP 5.26, HBA 4, HBD 1, PSA 36.36, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C
InChIKey: UWHCWRQFNKUYCG-QUZACWSFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.66, ALogP 2.76, HBA 5, HBD 1, PSA 91.84, QED 0.64
Compound (SMILES): O=C(CCCN1CCC(c2ccccc2)CC1)c1nc2ccccc2s1
InChIKey: IAMJESJLDAFTKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 425.8 nM (pChEMBL 6.369999885559082)
Descriptors: MW 364.51, ALogP 5.14, HBA 4, HBD 0, PSA 33.2, QED 0.57
Compound (SMILES): O=C(CCCN1CCN(c2ncccn2)CC1)c1nc2ccccc2s1
InChIKey: ITMQGDDPFZOVDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 1522 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.48, ALogP 2.87, HBA 7, HBD 0, PSA 62.22, QED 0.62
Compound (SMILES): O=C(CCCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1nc2ccccc2s1
InChIKey: CWYDVWDIVIJIOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 469.01, ALogP 5.28, HBA 6, HBD 1, PSA 70.99, QED 0.3
Compound (SMILES): c1cnc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: LOWWSZHAZVDMAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 228.9 nM (pChEMBL 6.639999866485596)
Descriptors: MW 353.5, ALogP 3.23, HBA 6, HBD 0, PSA 45.15, QED 0.64
Compound (SMILES): c1ccc2c(c1)CCN(CCCCc1nc3ccccc3s1)C2
InChIKey: RUTFYETZGMCUGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor by radioligand displacement assay
Measurement: Ki = 6265 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.48, ALogP 4.68, HBA 3, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): c1ccc2c(c1)CN(CCCCc1nc3ccccc3s1)C2
InChIKey: KTLWNSMULUTOGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 308.45, ALogP 4.63, HBA 3, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIKey: ZDOSDNJHLYKAPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 8355 nM (pChEMBL 5.079999923706055)
Descriptors: MW 399.95, ALogP 4.73, HBA 5, HBD 0, PSA 36.44, QED 0.56
Compound (SMILES): O=C(CCCN1CCN(c2ccccc2)CC1)c1nc2ccccc2s1
InChIKey: ZTZYCYCBNHVENU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.5, ALogP 4.08, HBA 5, HBD 0, PSA 36.44, QED 0.62
Compound (SMILES): O=C(CCCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1nc2ccccc2s1
InChIKey: OCZGPPRWTUONED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 448.59, ALogP 4.08, HBA 6, HBD 1, PSA 65.54, QED 0.44
Compound (SMILES): O=C(CCCCN1Cc2ccccc2C1)c1nc2ccccc2s1
InChIKey: QQMNSBRRJCWJNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 336.46, ALogP 4.67, HBA 4, HBD 0, PSA 33.2, QED 0.48
Compound (SMILES): O=C(CCCCN1CCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIKey: USGLWFZAXHASGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 2917 nM (pChEMBL 5.539999961853027)
Descriptors: MW 413.97, ALogP 5.12, HBA 5, HBD 0, PSA 36.44, QED 0.4
Compound (SMILES): O=C(CCCCN1CCN(c2ncccn2)CC1)c1nc2ccccc2s1
InChIKey: DYFDYWXRTZSUEM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.51, ALogP 3.26, HBA 7, HBD 0, PSA 62.22, QED 0.46
Compound (SMILES): O=C(CCCCN1CCN(c2ccccc2)CC1)c1nc2ccccc2s1
InChIKey: LDOWCUPEXDHKEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor by radioligand displacement assay
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 379.53, ALogP 4.47, HBA 5, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): O=C(CCCCN1CCC(c2ccccc2)CC1)c1nc2ccccc2s1
InChIKey: CHGXPKZHRZIZSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor by radioligand displacement assay
Measurement: Ki = 3738 nM (pChEMBL 5.429999828338623)
Descriptors: MW 378.54, ALogP 5.53, HBA 4, HBD 0, PSA 33.2, QED 0.4
Compound (SMILES): C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)n1
InChIKey: PRTPANUTPYMUDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 477.91, ALogP 3.89, HBA 9, HBD 3, PSA 141.08, QED 0.31
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IDKKNSOZWQOAAS-KYJUHHDHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells after 3 hrs
Measurement: Ki = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 572.62, ALogP 3.34, HBA 6, HBD 3, PSA 116.32, QED 0.44
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccccc2Cl)cc1
InChIKey: RSOFSWHYZCGXSL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 activity in IL-1beta human A549 microsome using PGH2 as substrate preincubated for 15 mins followed by substrate addition for 1 min by RP-HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.97, ALogP 7.09, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): CCC(=O)N(Cc1cccc(C(F)(F)F)c1)c1cccc(-c2nnn[nH]2)c1
InChIKey: WXCYUCDZYGCZKX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 3.83, HBA 4, HBD 1, PSA 74.77, QED 0.74
Compound (SMILES): CCC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cccc(-c2nnn[nH]2)c1
InChIKey: RDDJIRJLHGHBFB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 3.83, HBA 4, HBD 1, PSA 74.77, QED 0.74
Compound (SMILES): CCC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: WZEGCAWKLRVSGX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.34, ALogP 3.97, HBA 4, HBD 1, PSA 74.77, QED 0.67
Compound (SMILES): CCCCC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: FMGHQGPKEYNZBW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.4, ALogP 4.75, HBA 4, HBD 1, PSA 74.77, QED 0.56
Compound (SMILES): CCCCC(=O)N(Cc1cccc(OC(F)(F)F)c1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: UAHVGQVTFGOJQH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.4, ALogP 4.63, HBA 5, HBD 1, PSA 84, QED 0.52
Compound (SMILES): CCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: XQIZEBWLPMOVGN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.34, ALogP 3.85, HBA 5, HBD 1, PSA 84, QED 0.63
Compound (SMILES): CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: LNAWXIMKZTUGJB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.4, ALogP 4.63, HBA 5, HBD 1, PSA 84, QED 0.52
Compound (SMILES): CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(Cl)cc(-c2nnn[nH]2)c1
InChIKey: FFFIIHASYUWNJI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.85, ALogP 5.14, HBA 5, HBD 1, PSA 84, QED 0.51
Compound (SMILES): CCC(=O)N(Cc1cccc(O)c1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: JLUIVGKIAQQYKX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 341.35, ALogP 2.65, HBA 5, HBD 2, PSA 95, QED 0.74
Compound (SMILES): CC(C)CC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: SILQXRSMAJOSCL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 431.49, ALogP 2.99, HBA 6, HBD 1, PSA 108.91, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(CN(C(=O)C2CCCC2)c2cc(F)cc(-c3nnn[nH]3)c2)cc1
InChIKey: NERZSSGUGILTQW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 443.5, ALogP 3.13, HBA 6, HBD 1, PSA 108.91, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(CN(C(=O)Cc2ccccc2)c2cc(F)cc(-c3nnn[nH]3)c2)cc1
InChIKey: HMMHQAOGZUYNNS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 465.51, ALogP 3.19, HBA 6, HBD 1, PSA 108.91, QED 0.45
Compound (SMILES): CN(C)C1CC=C(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)CC1.Cl
InChIKey: NFVFEGNKXDEQPE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 364.52, ALogP 4.76, HBA 3, HBD 2, PSA 57.41, QED 0.52
Compound (SMILES): CN[C@H]1CC[C@@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc32)CC1.Cl
InChIKey: PIAOYGXDXCCGEO-KAECKJJSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human Erg expressed in HEK293 cells after 75 mins
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 352.51, ALogP 4.91, HBA 3, HBD 4, PSA 63.7, QED 0.4
Compound (SMILES): CCN[C@H]1CC[C@@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc32)CC1.Cl
InChIKey: IKMZLQWBQYJRNA-KBGJBQQCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.53, ALogP 5.3, HBA 3, HBD 4, PSA 63.7, QED 0.37
Compound (SMILES): CNC1CCCC(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)C1.Cl
InChIKey: DZWCPJPFRNJGMB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 352.51, ALogP 4.91, HBA 3, HBD 4, PSA 63.7, QED 0.4
Compound (SMILES): CCN[C@H]1CCC[C@@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)C1.Cl
InChIKey: MRZYSDFMLQKBFH-LIOBNPLQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human Erg expressed in HEK293 cells after 75 mins
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 366.53, ALogP 5.3, HBA 3, HBD 4, PSA 63.7, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2ccccc2)c1
InChIKey: KKFNXXORVOYZEM-KVKMCETFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 453.6, ALogP 4.4, HBA 4, HBD 2, PSA 77.84, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2ccc3ccccc3c2)c1
InChIKey: ZHWCOZGICFMGBP-BFGDYUKKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 503.66, ALogP 5.56, HBA 4, HBD 2, PSA 77.84, QED 0.25
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2ccccn2)c1
InChIKey: KPLWANAFZOCKMN-JEUBMUGFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 454.59, ALogP 3.8, HBA 5, HBD 2, PSA 90.73, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(N2Cc3ccccc3C2)c1
InChIKey: STWIBIUJSSFCCO-JCTFQTSCSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 494.66, ALogP 4.26, HBA 5, HBD 2, PSA 81.08, QED 0.34
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2ccc3[nH]ccc3c2)c1
InChIKey: NUXMYQHRAUGVMF-RSURJUNSSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 492.64, ALogP 4.88, HBA 4, HBD 3, PSA 93.63, QED 0.25
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2nc3ccccc3o2)c1
InChIKey: JZCFDPKIVFTNPA-PNXDNICKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 494.61, ALogP 4.54, HBA 6, HBD 2, PSA 103.87, QED 0.28
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2nc3ccccc3s2)c1
InChIKey: MBXTUZPAKYZNMZ-PNXDNICKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 510.68, ALogP 5.01, HBA 6, HBD 2, PSA 90.73, QED 0.26
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2cc3ccccc3o2)c1
InChIKey: HUUGVAOMPGUWBV-BVTGIUCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 493.63, ALogP 5.15, HBA 5, HBD 2, PSA 90.98, QED 0.27
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(OCc2cccnc2)c1
InChIKey: JSGJBDBGONKGOZ-UCQVOXAISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 484.62, ALogP 3.71, HBA 6, HBD 2, PSA 99.96, QED 0.31
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(OCc2ccccn2)c1
InChIKey: YVLSZAQQNSHRAV-RBJONROZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 484.62, ALogP 3.71, HBA 6, HBD 2, PSA 99.96, QED 0.31
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(OCc2ccncc2)c1
InChIKey: RUIWHFGZUWJVMV-JVRPOKLMSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 484.62, ALogP 3.71, HBA 6, HBD 2, PSA 99.96, QED 0.31
Compound (SMILES): Cc1ccc(-c2cccc(C[C@H](O)/C=C/[C@H]3CCC(=O)N3CCSc3nc(C(=O)O)cs3)c2)cc1
InChIKey: PJFILWNETZMJRD-RBJONROZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity at rat EP2 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 508.67, ALogP 5.06, HBA 6, HBD 2, PSA 90.73, QED 0.29
Compound (SMILES): COc1ccc(-c2cccc(C[C@H](O)/C=C/[C@H]3CCC(=O)N3CCSc3nc(C(=O)O)cs3)c2)cc1
InChIKey: DWLBFFMLIQEQIV-ORMBLBCUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity at rat EP2 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 524.66, ALogP 4.76, HBA 7, HBD 2, PSA 99.96, QED 0.28
Compound (SMILES): Cc1ccc(-c2cccc(C[C@H](O)/C=C/[C@H]3CCC(=O)N3CCSc3nc(C(=O)O)cs3)c2)c(C)c1
InChIKey: OAAKRDFPYNRCLP-DKARNCPTSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity at rat EP2 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.69, ALogP 5.37, HBA 6, HBD 2, PSA 90.73, QED 0.27
Compound (SMILES): Cc1ccc(-c2cccc(C[C@H](O)/C=C/[C@H]3CCC(=O)N3CCSc3nc(C(=O)O)cs3)c2)cc1C
InChIKey: QBUJKNBDVBZVJH-IEZNSWIASA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity at rat EP2 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 522.69, ALogP 5.37, HBA 6, HBD 2, PSA 90.73, QED 0.27
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3cc4ccccc4o3)c2)n1
InChIKey: PWCLBJYOGZNYIQ-PCBIHFGQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity at rat EP2 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 534.66, ALogP 5.5, HBA 7, HBD 2, PSA 103.87, QED 0.2
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3nc4ccccc4o3)c2)n1
InChIKey: PNAPUQSCDLKDBJ-BJIJGURPSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity at rat EP2 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 535.65, ALogP 4.89, HBA 8, HBD 2, PSA 116.76, QED 0.22
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3nc4ccccc4s3)c2)n1
InChIKey: LHSFFQORRGHKSR-BJIJGURPSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity at rat EP2 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 551.72, ALogP 5.36, HBA 8, HBD 2, PSA 103.62, QED 0.2
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3nc4cc(Cl)ccc4s3)c2)n1
InChIKey: COBKGDMIGLRUQR-CNIPWFDFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity at rat EP2 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.16, ALogP 6.01, HBA 8, HBD 2, PSA 103.62, QED 0.17
Compound (SMILES): Cc1ccc2oc(-c3cccc(C[C@H](O)/C=C/[C@H]4CCC(=O)N4CCSc4nc(C(=O)O)cs4)c3)nc2c1
InChIKey: JCIWYGNAXZWKCG-KSFASEQNSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity at rat EP2 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.67, ALogP 5.2, HBA 8, HBD 2, PSA 116.76, QED 0.2
Compound (SMILES): O=C1/C(=C/c2ccccn2)CSC/C1=C\c1ccccn1
InChIKey: SZUIRPWFHMMLIA-UTLPMFLDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.38, ALogP 3.26, HBA 4, HBD 0, PSA 42.85, QED 0.8
Compound (SMILES): Cc1ccc(COC(=O)N2CC[C@H](CNc3ncccn3)[C@H]([18F])C2)cc1
InChIKey: RECBFDWSXWAXHY-CABYTMRRSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Binding affinity to NMDAR NR2B in Sprague-Dawley rat brain olfactory tubercle
Measurement: Kd = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 358.42, ALogP 3.19, HBA 5, HBD 1, PSA 67.35, QED 0.89
Compound (SMILES): Cc1ccc(COC(=O)N2CC[C@@H](CNc3ncccn3)[C@H]([18F])C2)cc1
InChIKey: RECBFDWSXWAXHY-TVEAWZLSSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Binding affinity to NMDAR NR2B in Sprague-Dawley rat brain olfactory tubercle
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 358.42, ALogP 3.19, HBA 5, HBD 1, PSA 67.35, QED 0.89
Compound (SMILES): N#Cc1ccc(-c2ccc(C3=NOC(c4ccccc4-c4cncnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: ZLCHYXMKVDHWGU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human THP1 cells assessed as inhibition of LPS-induced HSP27 Ser78 phosphorylation incubated for 60 mins prior to LPS-induction measured after 60 mins
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 553.63, ALogP 5.58, HBA 9, HBD 1, PSA 102.81, QED 0.29
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: PMRJMYCLQDPGBL-JOCHJYFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.6, ALogP 3.58, HBA 5, HBD 0, PSA 53.09, QED 0.43
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCC(F)(F)CC2)cc1
InChIKey: FYNKTKAUIWKPFC-QGZVFWFLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.48, ALogP 3.85, HBA 4, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): COC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)cc2)CC1
InChIKey: ZPGZREGNFRDDSM-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.52, ALogP 2.51, HBA 6, HBD 0, PSA 62.32, QED 0.49
Compound (SMILES): Cn1c(-c2ccnc(Nc3ccccc3)n2)nc2ccccc21
InChIKey: XZWBCWGUXRTCRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant PLK1 using RBERCHKtide as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 301.35, ALogP 3.77, HBA 5, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): Cc1ccc(Nc2nccc(-c3nc4ccccc4n3C)n2)cc1
InChIKey: AYDBKOFFSNZNIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant PLK1 using RBERCHKtide as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.38, ALogP 4.08, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): Cn1c(-c2ccnc(Nc3ccc(Cl)cc3)n2)nc2ccccc21
InChIKey: MLYOBUVJVMVCCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant PLK1 using RBERCHKtide as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.8, ALogP 4.43, HBA 5, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): Cn1c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)nc2ccccc21
InChIKey: JHACYRDRFCKQIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant PLK1 using RBERCHKtide as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.46, ALogP 3.61, HBA 7, HBD 1, PSA 68.1, QED 0.58
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1
InChIKey: NGEBYTLALFOQKI-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 456.45, ALogP 5.09, HBA 6, HBD 3, PSA 117.35, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
InChIKey: OULRKKBJQGZFKL-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 411.38, ALogP 4.02, HBA 3, HBD 1, PSA 38.82, QED 0.81
Compound (SMILES): CC(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: OOGWCCRYNCAIBK-QGZVFWFLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced CCR2-mediated chemotaxis in human THP-1 cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 428.36, ALogP 2.35, HBA 4, HBD 2, PSA 67.92, QED 0.78
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)cc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: ZICDFYRPBWSYAQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 420.57, ALogP 2.46, HBA 8, HBD 3, PSA 96.92, QED 0.58
Compound (SMILES): N[C@H]1CC[C@H](Cn2nc(-c3ccc(N4CCNCC4)cc3)c3cnc(NCCCc4ccccc4)nc32)CC1
InChIKey: FAOUZNFWHWLTIC-YOCNBXQISA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer using EFPIYDFLPAKKK-CONH2 as substrate by Michaelis-Menten equation
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 524.72, ALogP 4.47, HBA 8, HBD 3, PSA 96.92, QED 0.28
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(F)cc3)nn(C[C@H]3CC[C@H](N)CC3)c2n1
InChIKey: OGEBRHQLRGFBNV-RZDIXWSQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer autophosphorylation in human 697 cells pretreated for 1 hr before addition of phosphatase inhibitor measured by Western blot analysis
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 396.51, ALogP 4.36, HBA 6, HBD 2, PSA 81.65, QED 0.58
Compound (SMILES): CCCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIKey: HJPYUWOIOYQZJD-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at FFA3 (unknown origin) expressed in human Flp-In-293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Lance cAMP assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 236.23, ALogP 0.51, HBA 4, HBD 2, PSA 95.93, QED 0.81
Compound (SMILES): Cn1c(-c2ccnc(Nc3ccc(O)c(Cl)c3)n2)nc2ccccc21
InChIKey: MQKRJXAMWDNEQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant PLK1 using RBERCHKtide as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 351.8, ALogP 4.13, HBA 6, HBD 2, PSA 75.86, QED 0.54
Compound (SMILES): COc1ccc(Nc2nccc(-c3nc4ccccc4n3C)n2)cc1O
InChIKey: YVQWJUWRPUTYMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant PLK1 using RBERCHKtide as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 347.38, ALogP 3.49, HBA 7, HBD 2, PSA 85.09, QED 0.59
Compound (SMILES): CCOc1ccc(Nc2nccc(-c3nc4ccccc4n3C)n2)cc1
InChIKey: INVYTVJSPDWQAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant PLK1 using RBERCHKtide as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.41, ALogP 4.17, HBA 6, HBD 1, PSA 64.86, QED 0.59
Compound (SMILES): COc1ccc(Nc2nccc(-c3nc4ccccc4n3C)n2)cc1
InChIKey: QYUAAGZZXLCOSX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant PLK1 using RBERCHKtide as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 331.38, ALogP 3.78, HBA 6, HBD 1, PSA 64.86, QED 0.62
Compound (SMILES): Cn1c(-c2ccnc(Nc3ccc(O)cc3)n2)nc2ccccc21
InChIKey: AIOUPIKZGJLTGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant PLK1 using RBERCHKtide as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 317.35, ALogP 3.48, HBA 6, HBD 2, PSA 75.86, QED 0.57
Compound (SMILES): Cn1c(-c2ccnc(Nc3cccc(O)c3)n2)nc2ccccc21
InChIKey: UCVQLBSVUSGATC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant PLK1 using RBERCHKtide as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 317.35, ALogP 3.48, HBA 6, HBD 2, PSA 75.86, QED 0.6
Compound (SMILES): Cn1c(=O)c2ccc(-c3nc4ccccc4n3C)nc2n(C)c1=O
InChIKey: JQGGHSNULNGIAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant PLK1 using RBERCHKtide as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.34, ALogP 1.19, HBA 7, HBD 0, PSA 74.71, QED 0.53
Compound (SMILES): CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1
InChIKey: ARJKMWXLIHZLQZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.29, ALogP 1.29, HBA 4, HBD 2, PSA 95.93, QED 0.88
Compound (SMILES): CCCC[C@@](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O
InChIKey: REGUENFVHBQQHK-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 7232 nM (pChEMBL 5.139999866485596)
Descriptors: MW 499.61, ALogP 6.91, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Oc2ccccc2)C(=O)O)cc1
InChIKey: NFRWHMBVJBMWTH-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 443.5, ALogP 5.35, HBA 5, HBD 1, PSA 81.79, QED 0.36
Compound (SMILES): CC(C)Cc1cc(Oc2ccccc2)ccc1OCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1
InChIKey: QEHZSWMEWAMTLL-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 491.61, ALogP 6.55, HBA 6, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): CCCc1cc(Oc2ccc(O)cc2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1
InChIKey: UMCOHKMLPVPQBF-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 493.58, ALogP 6.01, HBA 7, HBD 2, PSA 94.09, QED 0.32
Compound (SMILES): O=C(O)[C@@H]1CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIKey: RPDQRDHGKSEOQI-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 460.83, ALogP 4.91, HBA 5, HBD 1, PSA 74.22, QED 0.54
Compound (SMILES): CN1CCCN(C(=O)c2cccc(-c3ccc(/C=C4/C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1
InChIKey: KGBPLKOPSFDBOX-CJLVFECKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Reversible inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 461.95, ALogP 4.87, HBA 4, HBD 1, PSA 65.79, QED 0.56
Compound (SMILES): O=C1Nc2cc(Nc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1
InChIKey: HMMBZLXOFKQWRQ-UCQKPKSFSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q62190
Assay: Inhibition of Tel-fused RON in mouse BA/F3 cells
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 488.47, ALogP 6.52, HBA 3, HBD 4, PSA 86.02, QED 0.24
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: HAFMFNSFPWDDBC-VYYCAZPPSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q62190
Assay: Inhibition of Tel-fused RON in mouse BA/F3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.56, ALogP 7.02, HBA 5, HBD 4, PSA 103.84, QED 0.17
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: JECVRFZSSMBKTJ-VEILYXNESA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q62190
Assay: Inhibition of Tel-fused RON in mouse BA/F3 cells
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 586.62, ALogP 6.27, HBA 5, HBD 4, PSA 92.5, QED 0.2
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cc(C(=O)O)c[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: FWZMHIPXROINAE-NTFVMDSBSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Mus musculus
UniProt: P35546
Assay: Inhibition of Tel-fused RET in mouse BA/F3 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 630.63, ALogP 5.97, HBA 6, HBD 5, PSA 129.8, QED 0.16
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: JCRUDKWPDBIGME-UCQKPKSFSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q62190
Assay: Inhibition of Tel-fused RON in mouse BA/F3 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 503.48, ALogP 6.91, HBA 3, HBD 5, PSA 98.05, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: Tyrosine-protein kinase receptor Tie-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q06806
Assay: Inhibition of Tel-fused TIE1 in mouse BA/F3 cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): Cc1ccc2nc(-c3cccc(C[C@H](O)/C=C/[C@H]4CCC(=O)N4CCSc4nc(C(=O)O)cs4)c3)oc2c1
InChIKey: JUFYXGLEONTECM-KSFASEQNSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity at rat EP2 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 549.67, ALogP 5.2, HBA 8, HBD 2, PSA 116.76, QED 0.2
Compound (SMILES): Cc1cccc2oc(-c3cccc(C[C@H](O)/C=C/[C@H]4CCC(=O)N4CCSc4nc(C(=O)O)cs4)c3)nc12
InChIKey: LBKVVYLADFVUQO-BPFVEMAFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity at rat EP2 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 549.67, ALogP 5.2, HBA 8, HBD 2, PSA 116.76, QED 0.2
Compound (SMILES): Cc1cc(C)c2oc(-c3cccc(C[C@H](O)/C=C/[C@H]4CCC(=O)N4CCSc4nc(C(=O)O)cs4)c3)nc2c1
InChIKey: BBHKUNBVRUJLON-KLJHTQCXSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity at rat EP2 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.7, ALogP 5.51, HBA 8, HBD 2, PSA 116.76, QED 0.19
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3nc4cc(Cl)ccc4o3)c2)n1
InChIKey: GITXCHGAXFCMKG-CNIPWFDFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity at rat EP2 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.09, ALogP 5.55, HBA 8, HBD 2, PSA 116.76, QED 0.19
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1OC
InChIKey: DJKQOEXUDHHMJK-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.33, ALogP 3.03, HBA 5, HBD 2, PSA 71.53, QED 0.56
Compound (SMILES): CC(=O)NCCc1ccc(O)c(-c2c(O)c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(=O)O)c2C(=O)O)C3=O)c1
InChIKey: IHLWXZNPOVMUFQ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Competitive inhibition of DNMT1 (unknown origin)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 537.43, ALogP 1.73, HBA 10, HBD 8, PSA 238.99, QED 0.13
Compound (SMILES): Clc1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)cc1
InChIKey: KLXKCCCIYMYATJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.94, ALogP 4.7, HBA 4, HBD 0, PSA 19.37, QED 0.65
Compound (SMILES): Clc1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)cc1
InChIKey: SCUPEGWTGGLXHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 385.96, ALogP 5.09, HBA 4, HBD 0, PSA 19.37, QED 0.55
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2nc3ccccc3s2)CC1
InChIKey: CZOXEMUHIJZXSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 400.98, ALogP 5.26, HBA 4, HBD 1, PSA 36.36, QED 0.57