lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2cc(OC)c3c4c(sc3n2)CCCC4)cc(OC)c1OC
InChIKey: QQKPNSCNVZJLQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.49, ALogP 4.88, HBA 6, HBD 0, PSA 49.81, QED 0.63
Compound (SMILES): Nc1cc(N2C(=O)N(c3ccc(F)c(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)ccc1F
InChIKey: BYFQZUPDPUOMAR-IDZRBWSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HIV-1RF
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 528.6, ALogP 5.55, HBA 4, HBD 3, PSA 95.82, QED 0.27
Compound (SMILES): O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1CCN1CCCCC1)c64)C(=O)N(CCN1CCCCC1)C5=O
InChIKey: GEJMGGZVFDIQCA-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 612.73, ALogP 5.9, HBA 6, HBD 0, PSA 81.24, QED 0.13
Compound (SMILES): CCCCNC(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: YCVAXNAZPCCBEH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: Ki = 169.95 nM (pChEMBL 6.769999980926514)
Descriptors: MW 410.73, ALogP 5.42, HBA 3, HBD 1, PSA 46.4, QED 0.55
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2cc(Cl)cc(Cl)c2)cc1
InChIKey: ISPYNXGXZRLLHM-OWOJBTEDSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Binding affinity to AhR (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 317.14, ALogP 6.18, HBA 0, HBD 0, PSA 0, QED 0.58
Compound (SMILES): COc1ccc(/C=C/c2cc(Cl)cc(Cl)c2)cc1
InChIKey: YDVZIQMQLZBUKX-NSCUHMNNSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02747
Assay: Binding affinity for aryl hydrocarbon receptor (AhR) of rabbit liver cytosol incubated with 0.2 nM [3H]-TCDD; Antagonist
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 279.17, ALogP 5.17, HBA 1, HBD 0, PSA 9.23, QED 0.7
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCCCC4)cc3Cl)cc2O1
InChIKey: PJHBYEKCWVZKAI-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 458.98, ALogP 6.4, HBA 4, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCCCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: ILCUBDGRKATXJR-SNAWJCMRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 491.12, ALogP 5.37, HBA 4, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): N#Cc1cccc(N2C(=O)N(c3cccc(C#N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
InChIKey: ZSYFMZFQABBDSM-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HIV-1RF
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 512.61, ALogP 5.85, HBA 4, HBD 1, PSA 91.36, QED 0.34
Compound (SMILES): CN1CCN(C2=Cn3cccc3Sc3sccc32)CC1
InChIKey: ACRDOIMNOGBPSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [3H]ketanserin binding to rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 303.46, ALogP 3.22, HBA 5, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): c1ccc(CCCC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1
InChIKey: QHHSXUAJGPXJIW-PSWAGMNNSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.47, ALogP 5.49, HBA 2, HBD 1, PSA 24.39, QED 0.63
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)Nc1ccccc1
InChIKey: WDMAUWGACDRLFF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: Ki = 11.73 nM (pChEMBL 7.929999828338623)
Descriptors: MW 430.72, ALogP 6.14, HBA 3, HBD 1, PSA 46.4, QED 0.42
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)NC1CCCCC1
InChIKey: COHJPHMQYOPHPC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: Ki = 139.89 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.77, ALogP 5.95, HBA 3, HBD 1, PSA 46.4, QED 0.55
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(OCCN3CCC(O)CC3)ccc1C2)c1ccc(Cl)s1
InChIKey: HBMAXJIBKXCEEQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 511.11, ALogP 3.71, HBA 6, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): COc1cc(-c2cc(N(C)C)c3c4c(sc3n2)CCCC4)cc(OC)c1OC
InChIKey: WJOGPRBSYFPMDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.53, ALogP 4.93, HBA 6, HBD 0, PSA 43.82, QED 0.61
Compound (SMILES): CN1CCN(C/C=C/c2ccc3c(c2)CC2CCC(C3)C2NS(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: PRHSSTWRJVSBAX-NSCUHMNNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 506.14, ALogP 4.13, HBA 5, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): COc1ccc([C@@H]2O[C@H](c3ccc(OC(OC)C(O)c4ccc5c(c4)OCO5)c(OC)c3)[C@H](C)[C@@H]2C)cc1OC
InChIKey: UDZWUACPMKVKTF-GMGVUYHPSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: In vitro inhibitory concentration against human Acyl coenzyme A:cholesterol acyltransferase 1 expressed in Hi5 cells
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 552.62, ALogP 5.61, HBA 9, HBD 1, PSA 94.07, QED 0.32
Compound (SMILES): FC(F)(F)c1cccc(/C=C/c2cc(Cl)cc(Cl)c2)c1
InChIKey: FVJGGSMODLJBMK-SNAWJCMRSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02747
Assay: Binding affinity for aryl hydrocarbon receptor (AhR) of rabbit liver cytosol incubated with 0.2 nM [3H]-TCDD; Antagonist
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 317.14, ALogP 6.18, HBA 0, HBD 0, PSA 0, QED 0.58
Compound (SMILES): COc1cccc(/C=C/c2cc(Cl)cc(Cl)c2)c1
InChIKey: DKEUZBJTDBIIIQ-AATRIKPKSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02747
Assay: Binding affinity for aryl hydrocarbon receptor (AhR) of rabbit liver cytosol incubated with 0.2 nM [3H]-TCDD; Antagonist
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 279.17, ALogP 5.17, HBA 1, HBD 0, PSA 9.23, QED 0.7
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Cn3cccc32)CC1
InChIKey: KCYDZGZXAVPYDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [3H]ketanserin binding to recombinant human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 279.39, ALogP 2.6, HBA 3, HBD 0, PSA 11.41, QED 0.79
Compound (SMILES): O=C1N(c2ccccc2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1c1ccccc1
InChIKey: QUSNCADGZRCPKF-IDZRBWSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HIV-1RF
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 462.59, ALogP 6.11, HBA 2, HBD 1, PSA 43.78, QED 0.36
Compound (SMILES): CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C3C(=O)C4=C(O)OC(c5cccnc5)C=C4OC3(C)C(OC(C)=O)=CC12
InChIKey: OTULVINLEZVILJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: In vitro inhibitory concentration against human Acyl coenzyme A:cholesterol acyltransferase 2 expressed in Hi5 cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 581.62, ALogP 4.16, HBA 11, HBD 1, PSA 147.55, QED 0.39
Compound (SMILES): O=C(Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)N1CCc2ccccc2C1
InChIKey: SRFABXYYYLFIHZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 231.21 nM (pChEMBL 6.639999866485596)
Descriptors: MW 436.34, ALogP 5.44, HBA 3, HBD 0, PSA 37.61, QED 0.43
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2cccc(-c3ccccc3Cl)c2cn1
InChIKey: GXIFSPGRAJNGQG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: Ki = 4.269 nM (pChEMBL 8.369999885559082)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CN1CCN(C2=Cc3cc(Cl)ccc3Cn3cccc32)CC1
InChIKey: DZDAGFDMUXEPPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [3H]ketanserin binding to rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 313.83, ALogP 3.25, HBA 3, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): C=CCN(CC=C)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: ZEORBFDFWHOXJP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: Ki = 4.769 nM (pChEMBL 8.319999694824219)
Descriptors: MW 434.75, ALogP 5.7, HBA 3, HBD 0, PSA 37.61, QED 0.45
Compound (SMILES): c1ccc(CCCCC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1
InChIKey: UTILCGQEOQVGJN-PLQXJYEYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 354.5, ALogP 5.88, HBA 2, HBD 1, PSA 24.39, QED 0.53
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(C)(c2ccccc2)CC1(C)C
InChIKey: XLSXMUPFMSVFQJ-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: In vitro inhibition of maximum response on CHO-K1 cells expressing human Follicle stimulating hormone receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 446.98, ALogP 6.43, HBA 2, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): O=C(Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)NC1CCCCC1
InChIKey: AMAZBTQKHYNHBZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: Ki = 771.43 nM (pChEMBL 6.110000133514404)
Descriptors: MW 402.33, ALogP 5.3, HBA 3, HBD 1, PSA 46.4, QED 0.64
Compound (SMILES): CC1CCCN1CCOc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: KHZONJYOJMWNJP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 495.11, ALogP 4.74, HBA 5, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): COc1cc(-c2cc(Nc3ccccc3)c3c4c(sc3n2)CCCC4)cc(OC)c1OC
InChIKey: WMKOCAZDHOOEKQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.57, ALogP 6.61, HBA 6, HBD 1, PSA 52.61, QED 0.36
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCN(c4ccccc4)CC3)ccc1C2)c1ccc(Cl)s1
InChIKey: IOWRLBKYIIYWKF-SNAWJCMRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 568.21, ALogP 5.71, HBA 5, HBD 1, PSA 52.65, QED 0.4
Compound (SMILES): CCCCN(C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12)c1ccccc1
InChIKey: HVTDZMXLBOBLOO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: Ki = 0.884 nM (pChEMBL 9.050000190734863)
Descriptors: MW 452.39, ALogP 6.68, HBA 3, HBD 0, PSA 37.61, QED 0.31
Compound (SMILES): Cc1ccc2n1Cc1ccccc1C=C2N1CCN(C)CC1
InChIKey: KCHOGJMXHYZZSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [3H]ketanserin binding to rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 4.99 nM (pChEMBL 8.300000190734863)
Descriptors: MW 293.41, ALogP 2.9, HBA 3, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)N1CCCC1
InChIKey: GWDKUYCSDMPODZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: Ki = 125.65 nM (pChEMBL 6.900000095367432)
Descriptors: MW 408.72, ALogP 5.13, HBA 3, HBD 0, PSA 37.61, QED 0.6
Compound (SMILES): Clc1ccc(/C=C/c2cc(Cl)cc(Cl)c2)cc1
InChIKey: JMYNPQVCVQVODQ-OWOJBTEDSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02747
Assay: Binding affinity for aryl hydrocarbon receptor (AhR) of rabbit liver cytosol incubated with 0.2 nM [3H]-TCDD; Antagonist
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 283.58, ALogP 5.82, HBA 0, HBD 0, PSA 0, QED 0.61
Compound (SMILES): COc1ccc(/C=C/c2cc(F)cc(F)c2)cc1
InChIKey: JXXRRHGSTQRHIL-NSCUHMNNSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02747
Assay: Binding affinity for aryl hydrocarbon receptor (AhR) of rabbit liver cytosol incubated with 0.2 nM [3H]-TCDD; Antagonist
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 246.26, ALogP 4.14, HBA 1, HBD 0, PSA 9.23, QED 0.74
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)COC(C)(C)C)cc2C(C)(c2ccccc2)CC1(C)C
InChIKey: FXRVLZMVHRWGFU-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: In vitro inhibition of maximum response on CHO-K1 cells expressing human Follicle stimulating hormone receptor
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 422.57, ALogP 5.28, HBA 3, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): O=C(Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)N1CCCC1
InChIKey: QXIHVESBDSAWSK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: Ki = 757.47 nM (pChEMBL 6.119999885559082)
Descriptors: MW 374.27, ALogP 4.47, HBA 3, HBD 0, PSA 37.61, QED 0.68
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)NCc1ccccc1
InChIKey: JRZIGYIBOCKYJT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: Ki = 98.77 nM (pChEMBL 7)
Descriptors: MW 444.75, ALogP 5.82, HBA 3, HBD 1, PSA 46.4, QED 0.42
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12
InChIKey: IUIFYOGCQGXNRF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: Ki = 14.14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.41, ALogP 6.68, HBA 3, HBD 0, PSA 37.61, QED 0.29
Compound (SMILES): CN(CCc1ccccn1)C(=O)Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12
InChIKey: FBQNFDCPJWAUEN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: Ki = 1279.26 nM (pChEMBL 5.889999866485596)
Descriptors: MW 439.35, ALogP 4.95, HBA 4, HBD 0, PSA 50.5, QED 0.43
Compound (SMILES): Clc1ccc(/C=C\c2cc(Cl)cc(Cl)c2)cc1
InChIKey: JMYNPQVCVQVODQ-UPHRSURJSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Binding affinity to aryl hydrocarbon receptor (unknown origin)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 283.58, ALogP 5.82, HBA 0, HBD 0, PSA 0, QED 0.61
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/Cn3ccnc3)ccc1C2)c1ccc(Cl)s1
InChIKey: QGCMTZLAQQNVTP-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.05, ALogP 4.78, HBA 5, HBD 1, PSA 63.99, QED 0.56
Compound (SMILES): Fc1ccc(/C=C/c2cc(F)cc(F)c2)cc1
InChIKey: AISCLLWJTMIDPD-OWOJBTEDSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02747
Assay: Binding affinity for aryl hydrocarbon receptor (AhR) of rabbit liver cytosol incubated with 0.2 nM [3H]-TCDD; Antagonist
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 234.22, ALogP 4.27, HBA 0, HBD 0, PSA 0, QED 0.68
Compound (SMILES): O=C(Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)N1CCCCC1
InChIKey: GCHVEEZKDIOEEW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: Ki = 95.91 nM (pChEMBL 7.019999980926514)
Descriptors: MW 388.3, ALogP 4.86, HBA 3, HBD 0, PSA 37.61, QED 0.64
Compound (SMILES): CCCN(CCC)C(=O)C(C)c1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: CTQFEYSDQWQZTD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: Ki = 701.3 nM (pChEMBL 6.150000095367432)
Descriptors: MW 452.81, ALogP 6.71, HBA 3, HBD 0, PSA 37.61, QED 0.4
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(OCCN3CCC(O)C3)ccc1C2)c1ccc(Cl)s1
InChIKey: JVXYJXUPEYPPEF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 497.08, ALogP 3.32, HBA 6, HBD 2, PSA 78.87, QED 0.61
Compound (SMILES): COc1ccc(-c2nc(O)c3sccc3n2)cc1
InChIKey: OVEOOAGUUHYODA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 258.3, ALogP 3.07, HBA 5, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)c3ccco3)cc2C(C)(c2ccccc2)CC1(C)C
InChIKey: JAPOEXTWJODKEF-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: In vitro inhibition of maximum response on CHO-K1 cells expressing human Follicle stimulating hormone receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 402.49, ALogP 5.37, HBA 3, HBD 1, PSA 62.55, QED 0.64
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: FQQRTVYYQOEBJK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: Ki = 2101.36 nM (pChEMBL 5.679999828338623)
Descriptors: MW 500.86, ALogP 7.33, HBA 3, HBD 0, PSA 37.61, QED 0.29
Compound (SMILES): COc1ccc(/C=C\c2cc(F)cc(F)c2)cc1
InChIKey: JXXRRHGSTQRHIL-IHWYPQMZSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02747
Assay: Binding affinity for aryl hydrocarbon receptor (AhR) of rabbit liver cytosol incubated with 0.2 nM [3H]-TCDD; Antagonist
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 246.26, ALogP 4.14, HBA 1, HBD 0, PSA 9.23, QED 0.74
Compound (SMILES): Fc1ccc(/C=C\c2cc(F)cc(F)c2)cc1
InChIKey: AISCLLWJTMIDPD-UPHRSURJSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02747
Assay: Binding affinity for aryl hydrocarbon receptor (AhR) of rabbit liver cytosol incubated with 0.2 nM [3H]-TCDD; Antagonist
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 234.22, ALogP 4.27, HBA 0, HBD 0, PSA 0, QED 0.68
Compound (SMILES): CN(CCc1ccccn1)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: HGYZAKWTGAZJRR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: Ki = 529.98 nM (pChEMBL 6.28000020980835)
Descriptors: MW 473.79, ALogP 5.6, HBA 4, HBD 0, PSA 50.5, QED 0.37
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: YWZOTDCCYHOIST-OWOJBTEDSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02747
Assay: Binding affinity for aryl hydrocarbon receptor (AhR) of rabbit liver cytosol incubated with 0.2 nM [3H]-TCDD; Antagonist
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 384.24, ALogP 6.91, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)N1CCCCC1
InChIKey: KKRWEGYWRZERQV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: Ki = 3.054 nM (pChEMBL 8.520000457763672)
Descriptors: MW 422.74, ALogP 5.52, HBA 3, HBD 0, PSA 37.61, QED 0.56
Compound (SMILES): COc1cc(-c2nc(O)c3c4c(sc3n2)CCC4)cc(OC)c1OC
InChIKey: RMFGEJSSCHYCGN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 358.42, ALogP 3.58, HBA 7, HBD 1, PSA 73.7, QED 0.77
Compound (SMILES): COc1ccc(-c2nc(O)c3c4c(sc3n2)CCC4)cc1
InChIKey: ZTDJOKWDWWGESY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 298.37, ALogP 3.56, HBA 5, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): COc1cc(/C=C/c2ccc(F)cc2)cc(OC)c1
InChIKey: BXIQOACOSDGVBH-ONEGZZNKSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 258.29, ALogP 4.01, HBA 2, HBD 0, PSA 18.46, QED 0.77
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C(C)(c2ccccc2)CC1(C)C
InChIKey: UWCKSOOAWYHHJL-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: In vitro inhibition of maximum response on CHO-K1 cells expressing human Follicle stimulating hormone receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.53, ALogP 6.8, HBA 2, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): CC(C(=O)N(C)C1CCCCC1)c1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: IBUHYYTYSFPSRA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: Ki = 2992.21 nM (pChEMBL 5.519999980926514)
Descriptors: MW 464.82, ALogP 6.86, HBA 3, HBD 0, PSA 37.61, QED 0.42
Compound (SMILES): O=C1N(c2cccc(O)c2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1c1cccc(O)c1
InChIKey: BHLOBVCFHPPZKS-IDZRBWSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HIV-1RF
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 494.59, ALogP 5.52, HBA 4, HBD 3, PSA 84.24, QED 0.32
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(OCCN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: HLOHGSQIYIKVGL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.08, ALogP 3.58, HBA 6, HBD 1, PSA 67.87, QED 0.63
Compound (SMILES): COC(=O)c1cccc(N2C(=O)N(c3cccc(C(=O)OC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
InChIKey: GICUNLQJFCOMHL-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HIV-1RF
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 578.67, ALogP 5.68, HBA 6, HBD 1, PSA 96.38, QED 0.26
Compound (SMILES): c1ccc([C@H]2N=C(C3Cc4ccccc4C3)N[C@H]2c2ccccc2)cc1
InChIKey: LQUZHBIFARSVJR-ZRZAMGCNSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 338.45, ALogP 4.89, HBA 2, HBD 1, PSA 24.39, QED 0.72
Compound (SMILES): O=C1N(c2cccc(CO)c2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1c1cccc(CO)c1
InChIKey: FBACKGQAIDXNSL-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HIV-1RF
Measurement: Ki = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 522.65, ALogP 5.09, HBA 4, HBD 3, PSA 84.24, QED 0.29
Compound (SMILES): O=C(Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)Nc1ccncc1
InChIKey: SJUUKGPYHJADMD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: Ki = 1237.99 nM (pChEMBL 5.909999847412109)
Descriptors: MW 397.26, ALogP 4.88, HBA 4, HBD 1, PSA 59.29, QED 0.53
Compound (SMILES): CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: KDXLDHCWXKUFFD-AATRIKPKSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02747
Assay: Binding affinity for aryl hydrocarbon receptor (AhR) of rabbit liver cytosol incubated with 0.2 nM [3H]-TCDD; Antagonist
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 284.36, ALogP 4.27, HBA 3, HBD 0, PSA 27.69, QED 0.74
Compound (SMILES): CCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: DQKYFUQALKVCHH-VOTSOKGWSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02747
Assay: Binding affinity for aryl hydrocarbon receptor (AhR) of rabbit liver cytosol incubated with 0.2 nM [3H]-TCDD; Antagonist
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.41, ALogP 5.05, HBA 3, HBD 0, PSA 27.69, QED 0.5
Compound (SMILES): CCCCCCOC(c1ccc2c(c1)OCO2)C(OC)Oc1ccc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@H]2C)cc1OC
InChIKey: PDFCOXIQWAJVFD-IIOXYAKOSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: In vitro inhibitory concentration against human Acyl coenzyme A:cholesterol acyltransferase 1 expressed in Hi5 cells
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 636.78, ALogP 8.22, HBA 9, HBD 0, PSA 83.07, QED 0.11
Compound (SMILES): CCCCCCCOC(c1ccc2c(c1)OCO2)C(OC)Oc1ccc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@H]2C)cc1OC
InChIKey: PUXRMLVEXWXFRO-WGMPLXBCSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: In vitro inhibitory concentration against human Acyl coenzyme A:cholesterol acyltransferase 1 expressed in Hi5 cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 650.81, ALogP 8.61, HBA 9, HBD 0, PSA 83.07, QED 0.11
Compound (SMILES): Clc1ccccc1CCC1=N[C@H](c2ccccc2)[C@H](c2ccccc2)N1
InChIKey: UWISIWUQNXSVKZ-ZRZAMGCNSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 360.89, ALogP 5.76, HBA 2, HBD 1, PSA 24.39, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccn(-c3ccccc3C(F)(F)F)c2)CC1
InChIKey: ROYDWQGAGORZHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against rat 5-HT7R expressed in HEK293 cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 415.46, ALogP 4.83, HBA 4, HBD 0, PSA 20.64, QED 0.6
Compound (SMILES): CCCn1c(C)c(C(=O)c2cc(NC(=O)CN)cc3ccccc23)c2ccccc21.Cl
InChIKey: ARYYKXRDMRFVSR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro inhibitory activity towards human cannabinoid receptors 2 using fluorescence assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 399.49, ALogP 4.64, HBA 4, HBD 2, PSA 77.12, QED 0.46
Compound (SMILES): Oc1nc(-c2ccc(Oc3ccccc3)cc2)nc2sc3c(c12)CCCC3
InChIKey: ZHLBUMYBXXQMAL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.47, ALogP 5.74, HBA 5, HBD 1, PSA 55.24, QED 0.5
Compound (SMILES): CSc1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1
InChIKey: VQBRXXZGWAGVHY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 328.46, ALogP 4.66, HBA 5, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): Clc1cccc(CCC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)c1
InChIKey: VADMCVRXWFEDMN-ZRZAMGCNSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 360.89, ALogP 5.76, HBA 2, HBD 1, PSA 24.39, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(C=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIKey: AAXDKCSQCFEDKK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against ovine Cyclooxygenase-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.42, ALogP 4.96, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1
InChIKey: VWGSOKPABCWLQZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 296.4, ALogP 4.25, HBA 4, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): Oc1nc(-c2ccc(Cl)cc2)nc2sc3c(c12)CCCC3
InChIKey: JANUPDZTKCXNTJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 316.81, ALogP 4.6, HBA 4, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-LKTZHPIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity against human k-opioid receptor using [3H]diprenorphine
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): CCOc1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIKey: NNWLSOVCEDUQTQ-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 420.89, ALogP 4.75, HBA 5, HBD 1, PSA 74.22, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(C=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIKey: QZMXDJPBJZDNMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.33, ALogP 5.99, HBA 2, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)C2C1=O
InChIKey: KFVUSZPWUZBAPF-LKTZHPIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity against human k-opioid receptor using [3H]diprenorphine
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 434.49, ALogP 3.06, HBA 8, HBD 0, PSA 101.27, QED 0.51
Compound (SMILES): O=C(c1cccs1)c1cnn2c(-c3cccc(NC(=O)C4CC4)c3)ccnc12
InChIKey: BVGGOIHWEOZOKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 388.45, ALogP 4.04, HBA 6, HBD 1, PSA 76.36, QED 0.52
Compound (SMILES): COc1cc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc(OC)c1OC
InChIKey: ONVWUSUHIHLQTL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 372.45, ALogP 3.97, HBA 7, HBD 1, PSA 73.7, QED 0.75
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)C(F)(F)F)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: ZPMWLJMVHFDJNI-QBKRIKDVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity against human k-opioid receptor using [3H]diprenorphine
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 486.44, ALogP 3.54, HBA 8, HBD 0, PSA 109.11, QED 0.47
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC4CC4)cc3Cl)cc2O1
InChIKey: NBIVGOULTSIQTF-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 446.93, ALogP 5.15, HBA 5, HBD 1, PSA 74.22, QED 0.51
Compound (SMILES): C=C(CC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12)c1ccccc1SC
InChIKey: PAQJPEMZBIYXOB-QKKMZPQZSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 738.94, ALogP 6.49, HBA 11, HBD 1, PSA 134.66, QED 0.13
Compound (SMILES): C=C(CC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12)c1ccccc1SCC
InChIKey: CWWPSOKATYWSTE-TUQAUEDKSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 752.97, ALogP 6.88, HBA 11, HBD 1, PSA 134.66, QED 0.12
Compound (SMILES): C=C(CC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12)c1ccccc1[S+](C)[O-]
InChIKey: SNKOOUUORPXFPJ-DZDRPOJNSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 754.94, ALogP 5.51, HBA 11, HBD 1, PSA 157.72, QED 0.15
Compound (SMILES): Nc1cccc(N2C(=O)N(c3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
InChIKey: XJGRVKTYVLYWKE-IDZRBWSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HIV-1RF
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 492.62, ALogP 5.27, HBA 4, HBD 3, PSA 95.82, QED 0.31
Compound (SMILES): Clc1ccc(CCC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1
InChIKey: WFMXMMMNVQJZGL-ZRZAMGCNSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.89, ALogP 5.76, HBA 2, HBD 1, PSA 24.39, QED 0.61
Compound (SMILES): COc1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)c(F)c1
InChIKey: CRYRABVJBAVGCN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 330.38, ALogP 4.09, HBA 5, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): COc1cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)cc(OC)c1OC
InChIKey: RIKNGGXMZAICRT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 386.47, ALogP 4.36, HBA 7, HBD 1, PSA 73.7, QED 0.67
Compound (SMILES): COc1cc(OC)cc(-c2nc(O)c3c4c(sc3n2)CCCC4)c1
InChIKey: YXZRLJZTIHFJAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.42, ALogP 3.96, HBA 6, HBD 1, PSA 64.47, QED 0.78
Compound (SMILES): Nc1cc(N2C(=O)N(c3ccc(F)c(N)c3)[C@@H](Cc3ccccc3)[C@@H](O)[C@@H]2CCc2ccccc2)ccc1F
InChIKey: BYFQZUPDPUOMAR-DTXPUJKBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HIV-1RF
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 528.6, ALogP 5.55, HBA 4, HBD 3, PSA 95.82, QED 0.27
Compound (SMILES): NC(=O)c1cccc(N2C(=O)N(c3cccc(C(N)=O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
InChIKey: LUOOIXNNRYGGEB-IDZRBWSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HIV-1RF
Measurement: Ki = 0.0871 nM (pChEMBL 10.0600004196167)
Descriptors: MW 548.64, ALogP 4.3, HBA 4, HBD 3, PSA 129.96, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1OC
InChIKey: AWEISDLYLCJIFV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 deficient cell (p21-/-) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.42, ALogP 3.96, HBA 6, HBD 1, PSA 64.47, QED 0.78
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCC5(CC4)CC5)cc3Cl)cc2O1
InChIKey: LTESPEAYFMUEAV-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 485.02, ALogP 6.79, HBA 4, HBD 1, PSA 64.99, QED 0.42
Compound (SMILES): NC(=O)c1cc(N2C(=O)N(c3ccc(F)c(C(N)=O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)ccc1F
InChIKey: XQYSWWNJOBGMMX-IDZRBWSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HIV-1RF
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 584.62, ALogP 4.58, HBA 4, HBD 3, PSA 129.96, QED 0.27
Compound (SMILES): C=C(CC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12)c1ccccc1S(=O)OC
InChIKey: RSHZBVVBISFJHI-OEDGVLEGSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 770.94, ALogP 5.44, HBA 12, HBD 1, PSA 160.96, QED 0.18
Compound (SMILES): COc1ccccc1[C@H](C)C[C@]1(O)C(C)=C[C@@H](OC(C)=O)[C@]2(C)C3[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4([C@@H](C)OC(C)=O)COCC=CC4[C@]3(C)CCC21
InChIKey: JEXTYFIPJTUJAU-HRSMKJGFSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 724.89, ALogP 5.87, HBA 11, HBD 1, PSA 143.89, QED 0.19
Compound (SMILES): CCc1ccccc1[C@H](C)CC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12
InChIKey: LMCXWIRTHSXGDY-CHRSBYMISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 722.92, ALogP 6.42, HBA 10, HBD 1, PSA 134.66, QED 0.17
Compound (SMILES): CCOc1ccccc1[C@H](C)CC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12
InChIKey: UGQIUGDLIPCZDN-CHRSBYMISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 738.91, ALogP 6.26, HBA 11, HBD 1, PSA 143.89, QED 0.17
Compound (SMILES): COc1ccc([C@@H]2O[C@H](c3ccc(OC(OC)C(OC)c4ccc5c(c4)OCO5)c(OC)c3)[C@H](C)[C@@H]2C)cc1OC
InChIKey: UINRLPASFNNAAX-BAXKCSEPSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: In vitro inhibitory concentration against human Acyl coenzyme A:cholesterol acyltransferase 1 expressed in Hi5 cells
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 566.65, ALogP 6.26, HBA 9, HBD 0, PSA 83.07, QED 0.25
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccn(-c3ccccc3C)c2)CC1
InChIKey: DTNYAHQRGGTLBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 361.49, ALogP 4.12, HBA 4, HBD 0, PSA 20.64, QED 0.68
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCCC4)cc3Cl)cc2O1
InChIKey: OOZNMURDAKWFQS-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 444.96, ALogP 6.01, HBA 4, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): CC(C)c1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIKey: KXKPPFSIZKPQQS-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 418.92, ALogP 5.48, HBA 4, HBD 1, PSA 64.99, QED 0.57
Compound (SMILES): COc1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1
InChIKey: MXYYHEJTMJMGSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 312.39, ALogP 3.95, HBA 5, HBD 1, PSA 55.24, QED 0.78
Compound (SMILES): CCOc1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1
InChIKey: HFGZUTULELEVGR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against p21 deficient cell (p21-/-) proliferation
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 326.42, ALogP 4.34, HBA 5, HBD 1, PSA 55.24, QED 0.78
Compound (SMILES): COC(=O)c1cccc(C)c1-n1ccc(CN2CCN(c3ccccc3OC)CC2)c1
InChIKey: DLAPGVRRXDLWCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against Human 5-HT7R expressed in sf9 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 419.52, ALogP 3.9, HBA 6, HBD 0, PSA 46.94, QED 0.57
Compound (SMILES): COC(=O)C1=CC(=O)C=C2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: WJYJCHPOVKJRBQ-ACRWPFGISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity against human k-opioid receptor using [3H]diprenorphine
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 370.4, ALogP 3.3, HBA 6, HBD 0, PSA 82.81, QED 0.74