lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(C)cc3)nn12
InChIKey: HIZGJGZWISZREI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 306.37, ALogP 3.32, HBA 5, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccc(NS(C)(=O)=O)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: YHTWVCLLKBGUFZ-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 525.48, ALogP 2.15, HBA 8, HBD 3, PSA 172.78, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1F
InChIKey: FIOYTYMSHNLTAJ-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration that cause a 50% inhibition in tubulin assembly as measured by an increase in turbidity using microtubule assembly assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.34, ALogP 3.63, HBA 6, HBD 0, PSA 67.13, QED 0.69
Compound (SMILES): COc1cc2c(NCCc3ccc([N+](=O)[O-])cc3)ncnc2c(OC)c1OC
InChIKey: XRLMTWKRHQHZOS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 384.39, ALogP 3.22, HBA 8, HBD 1, PSA 108.64, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O
InChIKey: LYLDPYNWDVVPIQ-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration that cause a 50% inhibition in tubulin assembly as measured by an increase in turbidity using microtubule assembly assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): COc1cc2c(NCc3cccc([N+](=O)[O-])c3)ncnc2c(OC)c1OC
InChIKey: KRMNFLACLOGAGU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 370.37, ALogP 3.18, HBA 8, HBD 1, PSA 108.64, QED 0.5
Compound (SMILES): CCCCc1ncc(/C=C2\C(=O)NC(=O)N2Cc2ccccc2)n1Cc1ccc(C(=O)O)cc1
InChIKey: JVGDBLGTHRLTPK-HYARGMPZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 458.52, ALogP 4.07, HBA 5, HBD 2, PSA 104.53, QED 0.37
Compound (SMILES): CCCCc1noc(-c2ccc(C(=O)NCCC(C)(C)C)cc2)n1
InChIKey: XTIJBLJLFFUFEB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 329.44, ALogP 4.25, HBA 4, HBD 1, PSA 68.02, QED 0.82
Compound (SMILES): COc1ccc(/C=C2\Oc3c(cc(OC)c(OC)c3OC)C2=O)cc1O
InChIKey: LZMHHIWFIGTABL-ZSOIEALJSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration that cause a 50% inhibition in tubulin assembly as measured by an increase in turbidity using microtubule assembly assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 358.35, ALogP 3.04, HBA 7, HBD 1, PSA 83.45, QED 0.82
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccc(NC(=O)C(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: QEWFISVUNRRCEN-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 543.4, ALogP 3.28, HBA 7, HBD 3, PSA 155.71, QED 0.27
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccco3)nn12
InChIKey: DUVJCJZWDVLQBK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 650 nM (pChEMBL 6.186999797821045)
Descriptors: MW 292.34, ALogP 3.88, HBA 5, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): NC(=O)CCCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1
InChIKey: LDEFFHUXZORCKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 411.52, ALogP 4.23, HBA 5, HBD 2, PSA 89.62, QED 0.64
Compound (SMILES): C#C[C@]1(O)CCC2C3CC[C@H]4Cc5nc6nccn6cc5C[C@]4(C)C3CC[C@@]21C
InChIKey: FNCHMGDHRYLUEU-OJEKDALDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to standard Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.54, ALogP 4.05, HBA 4, HBD 1, PSA 50.42, QED 0.69
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@H]3C3CCCCC3)N2CC2CCC(C)CC2)cc1
InChIKey: OPNCBMYHRCYEGA-WVXCJSOBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 423.65, ALogP 5.37, HBA 4, HBD 0, PSA 28.07, QED 0.62
Compound (SMILES): CC(C)Nc1cccnc1N(C)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1.CS(=O)(=O)O
InChIKey: HZBQDEHUUGLLOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 391.52, ALogP 4.12, HBA 4, HBD 2, PSA 64.26, QED 0.69
Compound (SMILES): O=C1CC(CC2CCCCC2)(c2ccccc2)OC(O)=C1SCc1ccccc1
InChIKey: OVKRRWCHHSRVPR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 408.56, ALogP 6.5, HBA 4, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): O=C1CC(CC2CCCC2)(c2ccccc2)OC(O)=C1SCCc1ccccc1
InChIKey: LIZBEFMRWCQELZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 408.56, ALogP 6.15, HBA 4, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CCCCC(=O)Nc1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: TVHACRDUPFKWBO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 730.66, ALogP 6.56, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCC4)C3[C@H](O)C12
InChIKey: CDXAKQAOVGJCNF-LORFFOPBSA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 544.63, ALogP 1.15, HBA 10, HBD 6, PSA 181.62, QED 0.29
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCCC4)C3[C@H](O)C12
InChIKey: HYCVENHJHWGJDJ-SMHFBFMPSA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 558.65, ALogP 1.54, HBA 10, HBD 6, PSA 181.62, QED 0.29
Compound (SMILES): C[C@](O)(COc1ccc2[nH]ccc2c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: PBXPUXGSQIDPMU-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]mibolerone from androgen receptor in intact rat ventral prostate cytosol by competitive binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 423.35, ALogP 3.86, HBA 5, HBD 3, PSA 117.49, QED 0.41
Compound (SMILES): C[C@](O)(CSc1ccc(NS(C)(=O)=O)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: PVYVPPQUOZJUFV-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.49, ALogP 3.47, HBA 7, HBD 3, PSA 138.64, QED 0.29
Compound (SMILES): N[C@](CC(c1ccccc1)c1ccccc1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: QSTDCUJNEBAZGO-KNBMTAEXSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effect on 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in RGT cells expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 339.39, ALogP 2.71, HBA 3, HBD 3, PSA 100.62, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)Cc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: QZYUFPDOTMWDCQ-UZHHEQFGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was determined on delta [3H]DPDPE site in rat brain synaptosomes by radioreceptor assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 780.88, ALogP -1.74, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: JOXXADDFFWZHEE-JMZWVCJUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]- ]DAMGO binding to Opioid receptor mu 1 from rat brain membrane
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 780.88, ALogP -1.44, HBA 10, HBD 9, PSA 292.45, QED 0.08
Compound (SMILES): C#CC[C@]1(O)CCC2C3CCC4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)C3CC[C@@]21C
InChIKey: SLKPMJSRKOADLU-XGDDLOTFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 453.63, ALogP 5.59, HBA 4, HBD 1, PSA 50.42, QED 0.49
Compound (SMILES): C#C[C@]1(O)CCC2C3CCC4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)C3CC[C@@]21C
InChIKey: AIIXYCDTEGICEE-CTVCDRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to standard Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 439.6, ALogP 5.2, HBA 4, HBD 1, PSA 50.42, QED 0.49
Compound (SMILES): O=C1c2ccccc2Cc2cccc(O)c21
InChIKey: AXHRXVXCOMMNLG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 210.23, ALogP 2.53, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CC(=O)Oc1cccc2c1C(OC(C)=O)c1c(cccc1OC(C)=O)C2
InChIKey: GLQBFFQFXMNLLL-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.36, ALogP 3.09, HBA 6, HBD 0, PSA 78.9, QED 0.62
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)NC(=O)N2Cc2ccccc2)n1Cc1ccc(C(=O)O)cc1
InChIKey: JVGDBLGTHRLTPK-HMAPJEAMSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.52, ALogP 4.07, HBA 5, HBD 2, PSA 104.53, QED 0.37
Compound (SMILES): CCCCc1noc(-c2ccc(C(=O)NC[C@@H]3CCCC3(C)C)cc2)n1
InChIKey: MXHSFPJPOSZOQI-KRWDZBQOSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 355.48, ALogP 4.64, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CC(C)(C)CCNC(=O)c1ccc(-c2nc(-c3ccccc3)no2)cc1
InChIKey: BVYBDBBNQKYRTJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 349.43, ALogP 4.57, HBA 4, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): O=C(CC1CN2CCC1CC2)c1cc2ccccc2s1
InChIKey: RHJDMHSBBRFVQT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Alpha 7 nicotinic acetylcholine receptor binding activity in PC12 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 285.41, ALogP 3.82, HBA 3, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): O=C(c1cc2ccccc2s1)C1CN2CCC1CC2
InChIKey: SHRLWGYNTYFYTI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Alpha 7 nicotinic acetylcholine receptor binding activity in PC12 cells
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 271.38, ALogP 3.43, HBA 3, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CCOC(=O)/C=C/c1cn(CC(=O)N(C)CCc2ccccc2)c2ccc(OCc3ccccc3)cc12
InChIKey: CRVNOZOIFJFGRX-SAPNQHFASA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for Leukotriene B4 receptor binding, obtained from radioligand binding assay using guinea pig spleen cell membrane
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 496.61, ALogP 5.5, HBA 5, HBD 0, PSA 60.77, QED 0.2
Compound (SMILES): CCCCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1
InChIKey: OMMIXUNTMPWUHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 382.53, ALogP 5.76, HBA 4, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): CC(=O)N(C(C)=O)c1ccc(SC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIKey: YIJQQLPVSCUIHE-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 479.48, ALogP 3.96, HBA 6, HBD 2, PSA 110.5, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(SC[C@@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIKey: FEDHYHIWSREKGN-LJQANCHMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 437.44, ALogP 4.02, HBA 5, HBD 3, PSA 102.22, QED 0.59
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)C(=O)O)CCCC1
InChIKey: IRHYHTDCCYUMHU-VXKWHMMOSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibitory activity was tested against Endothelin converting enzyme 1
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 521.05, ALogP 4.64, HBA 4, HBD 4, PSA 95.5, QED 0.36
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(OCC)cc3)nn12
InChIKey: BOCFELXCIAJFIY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 336.4, ALogP 3.41, HBA 6, HBD 1, PSA 80.99, QED 0.58
Compound (SMILES): O=C1CC(c2ccccc2)(c2ccccc2)OC(O)=C1Sc1ccccc1
InChIKey: KYCJRYKVBZAPEV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.46, ALogP 5.44, HBA 4, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3S[C@H]2c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: PJICCNZRIOJESH-IZZNHLLZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 465.64, ALogP 6.25, HBA 6, HBD 2, PSA 52.93, QED 0.45
Compound (SMILES): C[C@@](O)(CS(=O)(=O)c1ccc(NC(=O)CCl)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: GTZLCTAWIDXSON-GOSISDBHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 523.87, ALogP 2.95, HBA 7, HBD 3, PSA 155.71, QED 0.27
Compound (SMILES): C=C[C@]1(O)CCC2C3CCC4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)C3CC[C@@]21C
InChIKey: RMHQJORXOPJQKI-CTVCDRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to standard Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 441.62, ALogP 5.76, HBA 4, HBD 1, PSA 50.42, QED 0.49
Compound (SMILES): C1CCC(CCCN2C3=NC[C@@H](C4CCCCC4)N3C[C@@H]2C2CCCCC2)CC1
InChIKey: KNEUVEGJEZODLS-LOSJGSFVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.67, ALogP 6.23, HBA 3, HBD 0, PSA 18.84, QED 0.53
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@@H]2C)N1CC1CCC(C)CC1
InChIKey: APOUUTUFHCRHAM-ODZFXCKXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 6477 nM (pChEMBL 5.190000057220459)
Descriptors: MW 291.48, ALogP 3.6, HBA 3, HBD 0, PSA 18.84, QED 0.79
Compound (SMILES): CCCCc1noc(-c2ccc(C(=O)NC[C@H]3CCCC3(C)C)cc2)n1
InChIKey: MXHSFPJPOSZOQI-QGZVFWFLSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 355.48, ALogP 4.64, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): COc1cccc2c1C(OC)c1c(cccc1OC)C2
InChIKey: SEFFBCQMWOLCMQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.33, ALogP 3.34, HBA 3, HBD 0, PSA 27.69, QED 0.86
Compound (SMILES): c1ccc2sc(CCCC3CN4CCC3CC4)cc2c1
InChIKey: DLQOQDWFQJABBK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Alpha 7 nicotinic acetylcholine receptor binding activity in PC12 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 285.46, ALogP 4.57, HBA 2, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3cccc(Cl)c3)nn12
InChIKey: GJFLKCHEPONTBP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 326.79, ALogP 3.66, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccccc3Cl)nn12
InChIKey: HBNVBMOILJXZFZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 326.79, ALogP 3.66, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): CN(O)C(=O)c1cc(CC(=O)N(C)CCc2ccccc2)c2cccc(OCc3ccccc3)c2c1
InChIKey: JABBZJUXSMUGQL-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for Leukotriene B4 receptor binding, obtained from radioligand binding assay using guinea pig spleen cell membrane
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 482.58, ALogP 5.12, HBA 4, HBD 1, PSA 70.08, QED 0.27
Compound (SMILES): O=C1NC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)C(=O)N1Cc1ccccc1
InChIKey: OILZDTWZVYDQQA-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 420.49, ALogP 3.44, HBA 3, HBD 2, PSA 68.44, QED 0.62
Compound (SMILES): O=C1OC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)CN1Cc1ccncc1
InChIKey: IACYSTWKDNTUMD-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 408.48, ALogP 3.73, HBA 4, HBD 1, PSA 61.46, QED 0.7
Compound (SMILES): O=C1CNC(=O)N1
InChIKey: WJRBRSLFGCUECM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 100.08, ALogP -1.17, HBA 2, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(SC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIKey: FEDHYHIWSREKGN-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 437.44, ALogP 4.02, HBA 5, HBD 3, PSA 102.22, QED 0.59
Compound (SMILES): c1cc2c(cn1)CCCC2
InChIKey: HTMGQIXFZMZZKD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity towards Sigma opioid receptor type 1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 133.19, ALogP 1.96, HBA 1, HBD 0, PSA 12.89, QED 0.53
Compound (SMILES): CC1Cc2cc(Cl)ccc2-n2ccc(=O)cc21
InChIKey: GMJHHNMMSMCSKC-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant Steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 245.71, ALogP 3.15, HBA 2, HBD 0, PSA 22, QED 0.7
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CCCC)n1Cc1ccc(C(=O)OC)cc1
InChIKey: KPIRUMRVPGQFQD-MOHJPFBDSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: The compound was tested for binding affinity against Angiotensin II receptor, type 2 from rabbit uterus membrane by using [125I]AngII as radioligand
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 494.64, ALogP 5.27, HBA 6, HBD 0, PSA 84.74, QED 0.22
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(C(F)(F)F)cc2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: PFPDAYPYRISXEH-IMRQLAEWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 596.65, ALogP 6.68, HBA 6, HBD 0, PSA 84.74, QED 0.13
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(O)c(O)c2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: HYCLYWUJVPOOMJ-UQQQWYQISA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 560.65, ALogP 5.08, HBA 8, HBD 2, PSA 125.2, QED 0.14
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(C)cc2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: BWYSMJKVKAAMNK-USHMODERSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 542.68, ALogP 5.97, HBA 6, HBD 0, PSA 84.74, QED 0.16
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(Cl)cc2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: CAJIJFDDSSIIRU-IMRQLAEWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 563.1, ALogP 6.32, HBA 6, HBD 0, PSA 84.74, QED 0.15
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccn2)CC1
InChIKey: YBWZIGZWNZLWFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 390.87, ALogP 2.3, HBA 7, HBD 1, PSA 80.92, QED 0.6
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccc(Cl)nn2)CC1
InChIKey: PEOVPQPILOWMQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.3, ALogP 2.35, HBA 8, HBD 1, PSA 93.81, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: MAVHIIBMOVIQQB-SEURSRMOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 617.74, ALogP 2.69, HBA 9, HBD 4, PSA 169.36, QED 0.27
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)COCC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: MKVBRDKUMBQNQV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 716.23, ALogP 6.07, HBA 10, HBD 2, PSA 150.62, QED 0.17
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)c3ccco3)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: LOPJXNWIMDWJRO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 724.21, ALogP 6.94, HBA 10, HBD 2, PSA 154.53, QED 0.15
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccc2Cl)CC1
InChIKey: SYARMMVDNAVUNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 424.33, ALogP 3.56, HBA 6, HBD 1, PSA 68.03, QED 0.57
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccc(NC(=O)CCl)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: GTZLCTAWIDXSON-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 523.87, ALogP 2.95, HBA 7, HBD 3, PSA 155.71, QED 0.27
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C3CCCCC3)N2C(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: CZTBHIMDQIEDMY-RFFVARFFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.72, ALogP 6.15, HBA 4, HBD 0, PSA 28.07, QED 0.49
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@@H]2C)N1CCCC1CCCCC1
InChIKey: DEXBVTWYMLXPIG-FUHWJXTLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 5436 nM (pChEMBL 5.260000228881836)
Descriptors: MW 305.51, ALogP 4.14, HBA 3, HBD 0, PSA 18.84, QED 0.73
Compound (SMILES): O=C(CCC1CN2CCC1CC2)c1cc2ccccc2s1
InChIKey: CDAVRNSZZUNKKJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Alpha 7 nicotinic acetylcholine receptor binding activity in PC12 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 299.44, ALogP 4.21, HBA 3, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(F)cc3)nn12
InChIKey: RSVAACUKXIGIGQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 310.34, ALogP 3.15, HBA 5, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): Cc1cccc(CC[C@](N)(C(=O)O)[C@H]2C[C@@H]2C(=O)O)c1
InChIKey: KBDQFKQTJBFOTK-SLEUVZQESA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effect on 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in RGT cells expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 277.32, ALogP 1.43, HBA 3, HBD 3, PSA 100.62, QED 0.73
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(C)CC1
InChIKey: UHDZXRRUYROSMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 327.81, ALogP 1.33, HBA 6, HBD 1, PSA 68.03, QED 0.65
Compound (SMILES): C#C[C@]1(O)CCC2C3CCC4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)C3CC[C@@]21C.O=C(O)C(=O)O
InChIKey: VYVRCZQQVNOSOO-RPNRUHFXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to standard Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 439.6, ALogP 5.2, HBA 4, HBD 1, PSA 50.42, QED 0.49
Compound (SMILES): c1ccc2cc3ccccc3cc2c1
InChIKey: MWPLVEDNUUSJAV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 178.23, ALogP 3.99, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): C[C@](O)(CSc1cccc(N=C=S)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: TWMKHPVCLNCRKT-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding Affinity towards Rat Androgen Receptor was determined using [3H]- mibolerone as radioligand.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 437.47, ALogP 4.79, HBA 6, HBD 2, PSA 85.48, QED 0.39
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSCc4ccc(Cl)c(Cl)c4)C3[C@H](O)C12
InChIKey: QDMKGDGMISSWPG-XIXJTSLDSA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 635.52, ALogP 2.72, HBA 10, HBD 6, PSA 181.62, QED 0.26
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: JNERZSAIKWMKMW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.79, ALogP 3.66, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccncc2)CC1
InChIKey: VLOKQHGXTSNHQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 390.87, ALogP 2.3, HBA 7, HBD 1, PSA 80.92, QED 0.6
Compound (SMILES): [Br-].[Br-].c1cc2cc(c1)CNc1cc[n+](cc1)Cc1cccc(c1)C[n+]1ccc(cc1)NC2
InChIKey: SWKSKAPHBHHNBT-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory activity against human choline kinase was determined
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 394.52, ALogP 3.9, HBA 2, HBD 2, PSA 31.82, QED 0.44
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: QPRDBRCIEOWKBX-IMRQLAEWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 573.65, ALogP 5.57, HBA 8, HBD 0, PSA 127.88, QED 0.09
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(C(=O)OC)cc2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: SYZQJPQJGIMIKE-USHMODERSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 586.69, ALogP 5.45, HBA 8, HBD 0, PSA 111.04, QED 0.15
Compound (SMILES): CCC(=O)Nc1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: ARZSHBUQUYOQDP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 702.6, ALogP 5.78, HBA 9, HBD 2, PSA 141.39, QED 0.23
Compound (SMILES): CCCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: YTULTWSYNAMEQG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 753.77, ALogP 7.33, HBA 9, HBD 2, PSA 141.39, QED 0.14
Compound (SMILES): CCCCNC(=O)c1ccc(Br)c(-n2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4cc(Cl)ccc4Cl)cc3F)c2=O)c1
InChIKey: JKXFAOAAQSTEDR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 817.56, ALogP 7.56, HBA 8, HBD 2, PSA 132.16, QED 0.12
Compound (SMILES): C[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: HLPQICVVEMSECL-KRWDZBQOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human K-Ras by Farnesyltransferase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 419.92, ALogP 3.69, HBA 5, HBD 0, PSA 65.16, QED 0.63
Compound (SMILES): N[C@@](CCc1ccc(F)cc1)(C(=O)O)C1C[C@@H]1C(=O)O
InChIKey: XHHLDXFTATUVFA-PFSRQVJMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effect on 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in RGT cells expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 281.28, ALogP 1.26, HBA 3, HBD 3, PSA 100.62, QED 0.73
Compound (SMILES): CC(C)c1ccc(C(C)C)c(SC2=C(O)OC(c3ccccc3)(c3ccccc3)CC2=O)c1
InChIKey: LKGZCQOOJNRTFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 458.62, ALogP 7.69, HBA 4, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): c1ccc2c(c1)Cc1ccccc1C2
InChIKey: WPDAVTSOEQEGMS-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.25, ALogP 3.18, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C2(C(=O)O)CCCC2)cc1
InChIKey: JNVJJEJSICHPPI-VEILYXNESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 603.79, ALogP 6.54, HBA 7, HBD 1, PSA 108.63, QED 0.18
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CCOC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: XUPVSGKRAWKIFA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 716.23, ALogP 6.07, HBA 10, HBD 2, PSA 150.62, QED 0.17
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccsc2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: SQHRJPWUKPVHPS-XYGWBWBKSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 534.68, ALogP 5.73, HBA 7, HBD 0, PSA 84.74, QED 0.17
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCNCC1
InChIKey: STXPSWHCNHJFSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.79, ALogP 0.99, HBA 6, HBD 2, PSA 76.82, QED 0.62
Compound (SMILES): [Br-].[Br-].c1cc2cc(c1)CNc1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)NC2
InChIKey: ZCKASIQCBRPNMH-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory activity against human choline kinase was determined
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.52, ALogP 3.9, HBA 2, HBD 2, PSA 31.82, QED 0.44
Compound (SMILES): CSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3[C@@H](O)C21
InChIKey: SYTAPVYCJZGOGB-IQVSZQRQSA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.53, ALogP 0, HBA 10, HBD 6, PSA 181.62, QED 0.31
Compound (SMILES): Cc1ccc(C(C)C)c(SC2=C(O)OC(CCc3ccccc3)(c3ccccc3)CC2=O)c1
InChIKey: DJOJQYWRKJVVLJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease at pH 4.7
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 458.62, ALogP 7.46, HBA 4, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): Cc1ccc(C(C)C)c(SC2=C(O)OC(c3ccccc3)(c3ccccc3)CC2=O)c1
InChIKey: JHQVZGSAQDPSQT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 430.57, ALogP 6.87, HBA 4, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(OC)cc2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: XXVDCPDIODZRFL-USHMODERSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 558.68, ALogP 5.67, HBA 7, HBD 0, PSA 93.97, QED 0.15
Compound (SMILES): O=C(Cc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)NCc1ccc(N2CCOCC2=O)cc1
InChIKey: RBCYZKNHQRAQLZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity of the compoumd to human coagulation factor Xa
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 480.98, ALogP 4.17, HBA 5, HBD 2, PSA 87.32, QED 0.43
Compound (SMILES): O=C(CCCC1CCCCC1)N[C@H]1C(CO)OC(n2cnc3c(NC4CCCC4)ncnc32)C1O
InChIKey: RHROUUGFKNZHJA-MNUQAPKUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 486.62, ALogP 2.67, HBA 9, HBD 4, PSA 134.42, QED 0.42
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2c[nH]c(C)n2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: CJGYJSWDKGWHBU-MYYYXRDXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 532.65, ALogP 4.7, HBA 7, HBD 1, PSA 113.42, QED 0.21
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2cccc(Cl)c2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: QRDLHUVMWWTAQN-IMRQLAEWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 563.1, ALogP 6.32, HBA 6, HBD 0, PSA 84.74, QED 0.15
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSc4ccc(Br)cc4)C3[C@H](O)C12
InChIKey: LCOFSHGVISGMQK-SMHFBFMPSA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 631.5, ALogP 2.03, HBA 10, HBD 6, PSA 181.62, QED 0.21
Compound (SMILES): CCCCCCN1C(=O)/C(=C/c2cnc(CCCC)n2Cc2ccc(C(=O)OC)cc2)N(Cc2csc(C)n2)C1=O
InChIKey: CPWUXZUEKSCXQA-PKAZHMFMSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 577.75, ALogP 6.21, HBA 8, HBD 0, PSA 97.63, QED 0.1
Compound (SMILES): [Br-].[Br-].c1cc2cc(c1)C[n+]1ccc(cc1)NCc1ccc(cc1)CNc1cc[n+](cc1)C2
InChIKey: PWFUPKSZVXCLNR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 394.52, ALogP 3.9, HBA 2, HBD 2, PSA 31.82, QED 0.44
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CC)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: WZLJNFHCCKNSFZ-QRVIBDJDSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 521.64, ALogP 4.65, HBA 8, HBD 0, PSA 97.63, QED 0.22
Compound (SMILES): [Br-].[Br-].c1cc2ccc1CNc1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)NC2
InChIKey: AMLINXVDXLNESB-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory activity against human choline kinase was determined
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 394.52, ALogP 3.9, HBA 2, HBD 2, PSA 31.82, QED 0.44
Compound (SMILES): CC(C)CN(CCCN1CCN(CCCNc2nc3ccccc3[nH]2)CC1)CC(C)C
InChIKey: KLKKWCPJBTXWOV-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of 1-monooleoyl glycerol (MOG) induced beta-hematin formation
Measurement: IC50 = 63600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 428.67, ALogP 3.99, HBA 5, HBD 2, PSA 50.43, QED 0.47
Compound (SMILES): C#C[C@]1(O)CCC2C3CC[C@H]4Cc5nc6cc7ccccc7n6cc5C[C@]4(C)C3CC[C@@]21C
InChIKey: ADQAJGPAAIXEPU-QGRREIRGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to standard Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.62, ALogP 5.81, HBA 3, HBD 1, PSA 37.53, QED 0.45
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1cccc(NC(=O)CCl)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: KROMUDMHDGPSPF-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding Affinity towards Rat Androgen Receptor was determined using [3H]- mibolerone as radioligand.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 503.89, ALogP 2.92, HBA 6, HBD 3, PSA 136.36, QED 0.5