lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cccc([C@H]2Sc3cc(O)ccc3S[C@H]2c2ccc(OCCN3CCCCC3)c(Br)c2)c1
InChIKey: KOOOMLILGZXPSD-SXOMAYOGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 558.56, ALogP 7.41, HBA 6, HBD 2, PSA 52.93, QED 0.33
Compound (SMILES): CCOC(=O)/C=C1\C2C3C=CC(CC3)C2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QBHFRMUIKMAWPD-HZHRSRAPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 481.56, ALogP 4.15, HBA 6, HBD 1, PSA 101.07, QED 0.32
Compound (SMILES): CN(CCCN1CCNC1=O)CCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: MIOUTALXIGIGMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 428.94, ALogP 4.31, HBA 3, HBD 1, PSA 40.51, QED 0.58
Compound (SMILES): CN(CCN1CCNC1=O)Cc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: FGAZQFHCZPVRQP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 400.89, ALogP 3.88, HBA 3, HBD 1, PSA 40.51, QED 0.68
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)ccc1O
InChIKey: LGERKUYJCZOBTB-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD using ACMS substrate by spectrometry
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 214.22, ALogP 2.76, HBA 2, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): Fc1ccc(-n2cc(OCCN3CCOCC3)c3cc(Cl)ccc32)cc1
InChIKey: SXQIOPRIKSIRIW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 374.84, ALogP 4.13, HBA 4, HBD 0, PSA 26.63, QED 0.67
Compound (SMILES): CN(CCCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O
InChIKey: FZFHDXGTARKYSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 428.94, ALogP 4.31, HBA 3, HBD 1, PSA 40.51, QED 0.58
Compound (SMILES): CN(CCCCN1CCNC1=O)Cc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: OEVXEDITFCYJDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.94, ALogP 4.66, HBA 3, HBD 1, PSA 40.51, QED 0.53
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1ccccc1
InChIKey: FSLPUZLMGFJUNB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 413.56, ALogP 5.86, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): O=C(O)c1cccc(-c2ccccc2)c1
InChIKey: XNLWJFYYOIRPIO-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate measured every 30 s for 25 times
Measurement: IC50 = 36320 nM (pChEMBL 4.440000057220459)
Descriptors: MW 198.22, ALogP 3.05, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1ccc(CC)cc1
InChIKey: NHGJGBPETSTFGA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [1251][Sar1,IIe8]AII from rat midbrain angiotensin II (AT2) receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 527.71, ALogP 7.33, HBA 5, HBD 1, PSA 77.24, QED 0.21
Compound (SMILES): O=S(=O)(O)c1cc(O)c(/N=N/c2c(O)ccc3ccccc23)c2ccccc12
InChIKey: ZMLWOOMWRCRLCH-QURGRASLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.41, ALogP 5.07, HBA 6, HBD 3, PSA 119.55, QED 0.33
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)c2ccccc2C1=O
InChIKey: AHRSQGNUSVEEMW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 482.58, ALogP 4.99, HBA 5, HBD 0, PSA 66.92, QED 0.33
Compound (SMILES): O=S(=O)(O)c1cc(O)c(/N=N/c2ccc3ccccc3c2O)c2ccccc12
InChIKey: BRDGZOLJYALNOY-QURGRASLSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 394.41, ALogP 5.07, HBA 6, HBD 3, PSA 119.55, QED 0.33
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccc(-c2ccccc2)cc1
InChIKey: GQIUISIPQMWLHH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 413.56, ALogP 5.86, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): CN(C)CCc1cn(-c2ccc(F)cc2)c2cc(Cl)ccc12
InChIKey: NMCPEHIGQKPKAK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 316.81, ALogP 4.53, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): CN(CCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O
InChIKey: HZPMXBJBHJVLLP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.91, ALogP 3.92, HBA 3, HBD 1, PSA 40.51, QED 0.64
Compound (SMILES): CN(C)CCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: WZXHSSNOEBHYEF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 316.81, ALogP 4.53, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): CN(C)CCCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: HYJGKLJJZPCABL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 330.83, ALogP 4.92, HBA 2, HBD 0, PSA 8.17, QED 0.64
Compound (SMILES): CC(C)N1CCN(CCN(C)CCc2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)C1=O
InChIKey: NGNPLUIBWZYBFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 456.99, ALogP 5.04, HBA 3, HBD 0, PSA 31.72, QED 0.48
Compound (SMILES): CN(CCc1cn(-c2ccc(F)cc2)c2cc(Cl)ccc12)CCN1CCNC1=O
InChIKey: YXKQXQPNOITGIQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 414.91, ALogP 3.92, HBA 3, HBD 1, PSA 40.51, QED 0.64
Compound (SMILES): CCOC(=O)/C=C1\N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=O)CC1(CC)CC
InChIKey: JNYGGWPRWHVUGL-JCMHNJIXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin AT1 receptor in rabbit aortic strip assessed as inhibition of angiotensin 2-induced contractile response
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 459.55, ALogP 4.52, HBA 6, HBD 1, PSA 101.07, QED 0.39
Compound (SMILES): CN(CCCN1CCNC1=O)CCc1cn(-c2ccc(F)cc2)c2cc(Cl)ccc12
InChIKey: ZAQPOHRAWKETHB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 428.94, ALogP 4.31, HBA 3, HBD 1, PSA 40.51, QED 0.58
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1ccc(Oc2ccccc2)cc1
InChIKey: IGOWKCVUJOXVRU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [1251][Sar1,IIe8]AII from rat midbrain angiotensin II (AT2) receptor
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 591.75, ALogP 8.56, HBA 6, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): CC(C)(C)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
InChIKey: QHJYMHIZURGIPU-YNAQIGMBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 687.88, ALogP 4.5, HBA 9, HBD 4, PSA 169.36, QED 0.23
Compound (SMILES): CC(C)(C)CC1CCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
InChIKey: GXKQSVOQUMYOED-HZTNGUQMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 673.85, ALogP 4.11, HBA 9, HBD 4, PSA 169.36, QED 0.23
Compound (SMILES): CN(C)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
InChIKey: QDBIHKYFJADMNR-HZTNGUQMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 674.84, ALogP 2.62, HBA 10, HBD 4, PSA 172.6, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: QYTJNGKCKAAPFJ-YNAQIGMBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 702.85, ALogP 2, HBA 11, HBD 4, PSA 181.83, QED 0.22
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)C)cc1F
InChIKey: FLXDMWLJSWWEJF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 705.73, ALogP 6.42, HBA 9, HBD 2, PSA 141.39, QED 0.16
Compound (SMILES): CCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: PLKVKLNGSGPVQK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 750.65, ALogP 6.68, HBA 9, HBD 2, PSA 141.39, QED 0.17
Compound (SMILES): CCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: CXWWEEPXHXDTJM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 706.2, ALogP 6.57, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CC(=O)Nc1ccc(SC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIKey: NDPHFBYLOVVWLR-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 457.43, ALogP 4.05, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): CC1(C)CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCc3ccccc3)C2)C1=O
InChIKey: RYQPJXOPUYSISP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.59, ALogP 4.48, HBA 5, HBD 0, PSA 66.92, QED 0.43
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: ZRLRZCJLKJGBOO-IZZNHLLZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 = 4372 nM (pChEMBL 5.360000133514404)
Descriptors: MW 433.57, ALogP 6.05, HBA 5, HBD 2, PSA 52.93, QED 0.52
Compound (SMILES): CN(CCSc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O
InChIKey: GCRNKAUJTRHQHQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 446.98, ALogP 4.47, HBA 4, HBD 1, PSA 40.51, QED 0.52
Compound (SMILES): CCCCCCOc1ccc(C(=O)NCC2CCCCC2(C)C)cc1
InChIKey: UVNZZRWPQHARRZ-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 345.53, ALogP 5.59, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CSc1ccc2c(c1)C(CCN)=CC2
InChIKey: RTASPUXNIKGFBD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: pKi value for Dopamine receptor D2 binding site
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 205.33, ALogP 2.7, HBA 2, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccc2)CC1
InChIKey: NILZUNSWBMWMBN-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 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 389.88, ALogP 2.91, HBA 6, HBD 1, PSA 68.03, QED 0.6
Compound (SMILES): CC(C)CC(C(=O)NC1(C#N)CC1)c1cccc(-c2ccc(N3CCNCC3)cc2)c1
InChIKey: NFPGSXXWQGSUON-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against Human Cathepsin K using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 416.57, ALogP 4.07, HBA 4, HBD 2, PSA 68.16, QED 0.71
Compound (SMILES): COc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
InChIKey: KBNPAUMJJDMVAX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 367.49, ALogP 4.2, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): CN(C)CCSc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: ZRYMWGZUXUGIKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 348.87, ALogP 5.08, HBA 3, HBD 0, PSA 8.17, QED 0.59
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1Cl
InChIKey: CPHUWRHMKFXMHV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 371.91, ALogP 4.84, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCCC(CNC(=O)OCC(Cl)(Cl)Cl)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: XNAWXALRYUGAJB-PGYNUPFDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 822.18, ALogP 4.16, HBA 11, HBD 5, PSA 207.69, QED 0.13
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: UFVZMUBVKRFVII-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor (unknown origin)
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 424.33, ALogP 3.56, HBA 6, HBD 1, PSA 68.03, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2ccc3[nH]c(-c4ccc(Cl)s4)nc3c2)cc1
InChIKey: CGOMOGYAVNRLKF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.05, ALogP 6.2, HBA 5, HBD 2, PSA 91.92, QED 0.28
Compound (SMILES): CN1CCN(c2ccc(-c3cccc(C(CC4CCC4)C(=O)NCC#N)c3)cc2)CC1
InChIKey: TYUMDJNJIRAFAF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.57, ALogP 4.02, HBA 4, HBD 1, PSA 59.37, QED 0.69
Compound (SMILES): CC[C@H](C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1
InChIKey: BBIBCNWGHJGDOJ-JINQPTGOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.59, ALogP 4.26, HBA 4, HBD 1, PSA 59.37, QED 0.65
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1cccc(Cl)c1
InChIKey: YMYTZPFVYVJDMW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [1251][Sar1,IIe8]AII from rat midbrain angiotensin II (AT2) receptor
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 534.1, ALogP 7.42, HBA 5, HBD 1, PSA 77.24, QED 0.22
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1ccc(Cl)cc1
InChIKey: LWMXRVDTQJPEEB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [1251][Sar1,IIe8]AII from rat midbrain angiotensin II (AT2) receptor
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 534.1, ALogP 7.42, HBA 5, HBD 1, PSA 77.24, QED 0.22
Compound (SMILES): CC(C)N1CCN(CCN(C)CCOc2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)C1=O
InChIKey: AAJVCKWMBZMPTO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 472.99, ALogP 4.88, HBA 4, HBD 0, PSA 40.95, QED 0.45
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
InChIKey: JFJZZMVDLULRGK-URLMMPGGSA-O
Target: Multidrug and toxin extrusion protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VL8
Assay: Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay
Measurement: IC50 = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: OOYQGDVIRBFSHS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [1251][Sar1,IIe8]AII from rat midbrain angiotensin II (AT2) receptor
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 499.66, ALogP 6.77, HBA 5, HBD 1, PSA 77.24, QED 0.25
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1F
InChIKey: QQMNYPQIZBQLSK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 723.75, ALogP 6.72, HBA 8, HBD 2, PSA 132.16, QED 0.14
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CC(C)(C)C)cc1F
InChIKey: HGKMEGXYIQVEIT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 717.79, ALogP 6.84, HBA 8, HBD 2, PSA 132.16, QED 0.15
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC)cc1F
InChIKey: VZHDEOBUFRQDCW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 691.7, ALogP 6.03, HBA 9, HBD 2, PSA 141.39, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: GXIUIYUKUJOLLM-WWBLIYEFSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1580.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: GMRVYKXHXXRDKN-NLVDHLGFSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1587.84
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCc1ccccc1)NC(=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: JONDBPJBTWQNDY-RCEFDBTISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined on mu [3H]DAGO site in rat brain synaptosomes by radioreceptor assay
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 782.9, ALogP -1.27, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)N(C)C(=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: PDNANSUBGUJUJY-RCEFDBTISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined on mu [3H]DAGO site in rat brain synaptosomes by radioreceptor assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 782.9, ALogP -1.32, HBA 10, HBD 9, PSA 292.45, QED 0.07
Compound (SMILES): Cc1cc(NC(=O)CCc2ccc3[nH]c(-c4ccc(Br)s4)nc3c2)ccc1N1CCOCC1=O
InChIKey: NDBXXNQRXRYAOT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.46, ALogP 5.3, HBA 5, HBD 2, PSA 87.32, QED 0.35
Compound (SMILES): CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)C(C)C)ccc3[nH]2)CC1
InChIKey: BIQFVVHHRNCUJC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 512.68, ALogP 4.28, HBA 6, HBD 3, PSA 110.43, QED 0.39
Compound (SMILES): CCCCCCOc1ccc(C(=O)NCC2CCCC2(C)C)cc1
InChIKey: QTRFMUNULDZMGC-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.5, ALogP 5.2, HBA 2, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CCCCC(=O)Nc1ccc(Br)c(-n2nc(C)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: IJGCUOYSJNXEAC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 716.63, ALogP 6.3, HBA 9, HBD 2, PSA 141.39, QED 0.2
Compound (SMILES): CCCCC(=O)Nc1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4F)cc3F)c2=O)c1
InChIKey: RGSWLSVTRUVUDY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 752.64, ALogP 6.6, HBA 8, HBD 2, PSA 132.16, QED 0.15
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3S[C@H]2c2ccc(OCCN3CCCCC3)c(Br)c2)cc1
InChIKey: UTBCSHYTMNCDPU-SXOMAYOGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 558.56, ALogP 7.41, HBA 6, HBD 2, PSA 52.93, QED 0.33
Compound (SMILES): CCCc1nn(-c2cc(NC(=O)COCC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: WASQCAWSXGBIRX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 735.76, ALogP 6.05, HBA 10, HBD 2, PSA 150.62, QED 0.17
Compound (SMILES): CCCCC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
InChIKey: DUXACQJRHUDRNF-YNAQIGMBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 673.85, ALogP 4.25, HBA 9, HBD 4, PSA 169.36, QED 0.21
Compound (SMILES): CC(C)CC1CCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
InChIKey: PXHMLCBAGUJPKY-HZTNGUQMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 659.82, ALogP 3.72, HBA 9, HBD 4, PSA 169.36, QED 0.23
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccc2F)CC1
InChIKey: LZSQXRQOXNBANQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor (unknown origin)
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 407.87, ALogP 3.05, HBA 6, HBD 1, PSA 68.03, QED 0.59
Compound (SMILES): CCN(CC)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
InChIKey: MBXIQNNQZWUDGS-PXSNYUHUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 702.89, ALogP 3.4, HBA 10, HBD 4, PSA 172.6, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: HANAVPDNPGTSDP-PXSNYUHUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 716.87, ALogP 2.39, HBA 11, HBD 4, PSA 181.83, QED 0.22
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccc2OC)CC1
InChIKey: VDFVGSSOSOLGGL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor (unknown origin)
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 419.91, ALogP 2.92, HBA 7, HBD 1, PSA 77.26, QED 0.55
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3S[C@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: HRVIOIRMUAIGBG-RRPNLBNLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 479.67, ALogP 6.64, HBA 6, HBD 2, PSA 52.93, QED 0.41
Compound (SMILES): CN(CCc1ccccc1)C(=O)Cn1cc(C=O)c2cc(OCc3ccccc3)ccc21
InChIKey: QIDZSYZQYOITCV-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for LTB4 receptor binding, obtained from radioligand binding assay using human intact neutrophils PMN
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 426.52, ALogP 4.73, HBA 4, HBD 0, PSA 51.54, QED 0.36
Compound (SMILES): CC(C)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
InChIKey: HODFMANXJCFDSE-YNAQIGMBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 673.85, ALogP 4.11, HBA 9, HBD 4, PSA 169.36, QED 0.22
Compound (SMILES): CN1C(=O)[C@H](NC(=O)/C=C/c2ccc(Cl)cc2Cl)N=C(c2ccccc2)c2ccccc21
InChIKey: BYULDQRRUINTAA-SWDTZWKESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Ikr current in isolated guinea pig myocytes during a 0.5 s voltage clamp step from -50 to -10 mV.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 464.35, ALogP 4.96, HBA 3, HBD 1, PSA 61.77, QED 0.56
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CCCCC2)cc1
InChIKey: WXYWMSOSIIBMMM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 317.47, ALogP 4.7, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccccc12
InChIKey: KPGMHZQXQVDYNT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCc2ccccc2)(c2ccccc2)CC1=O
InChIKey: HLRRGLREOQOOKF-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 6.2
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 444.6, ALogP 7.15, HBA 4, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(CO)[C@H](NC(=O)CCCCc2ccccc2)C1O
InChIKey: UJEDGPKFDAGKNP-LYSMVYBYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex
Measurement: Ki = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 426.48, ALogP 0.56, HBA 9, HBD 4, PSA 148.41, QED 0.38
Compound (SMILES): CCNc1cccnc1N(C(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: YOVNAFJLQDNTNC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 498.65, ALogP 3.89, HBA 6, HBD 3, PSA 110.43, QED 0.43
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ncccn2)CC1
InChIKey: QZWGOZASIAHHGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4A receptor isoform expressed in COS-7 cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 391.86, ALogP 1.7, HBA 8, HBD 1, PSA 93.81, QED 0.59
Compound (SMILES): CN1CCCN(c2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)CC1
InChIKey: PDIHJJKJNCYFNK-IZZNHLLZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 448.59, ALogP 5.21, HBA 6, HBD 2, PSA 56.17, QED 0.57
Compound (SMILES): COc1cccc(N2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)c1
InChIKey: VUPLWNSHTPTZLS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 419.91, ALogP 2.92, HBA 7, HBD 1, PSA 77.26, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1
InChIKey: XQHVMHQIMOXAQD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.91, ALogP 2.92, HBA 7, HBD 1, PSA 77.26, QED 0.55
Compound (SMILES): CCCCC(=O)Nc1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4cc(F)ccc4F)cc3F)c2=O)c1
InChIKey: FDFADTZMGVFJIN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 770.63, ALogP 6.74, HBA 8, HBD 2, PSA 132.16, QED 0.14
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3S[C@H]2c2ccc(OCCN3CCCC3)c(Br)c2)cc1
InChIKey: CXMOUKNCAVXSOQ-FTJBHMTQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 544.54, ALogP 7.02, HBA 6, HBD 2, PSA 52.93, QED 0.35
Compound (SMILES): CC1CC(=O)NN=C1c1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1
InChIKey: MVLVRFZXYXFSCK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.83, ALogP 3.8, HBA 4, HBD 2, PSA 70.14, QED 0.74
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(N3CCCNCC3)cc2)cc1
InChIKey: CDOZTSKYNUHWTK-LOSJGSFVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 434.56, ALogP 4.86, HBA 6, HBD 3, PSA 64.96, QED 0.55
Compound (SMILES): COc1ccc(C(=O)N[C@H]2C(CO)OC(n3cnc4c(NC5CCCC5)ncnc43)C2O)cc1
InChIKey: QEWGNGQUYQBUKO-RVPDGLALSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 468.51, ALogP 1.24, HBA 10, HBD 4, PSA 143.65, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc3[nH]c(-c4ccc(Cl)s4)nc3c2)ccc1-n1ccccc1=O
InChIKey: AVCFRWNDECUPNG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.97, ALogP 5.59, HBA 5, HBD 2, PSA 79.78, QED 0.35
Compound (SMILES): CN(C)CCOc1cn(-c2ccc(F)cc2)c2cc(Cl)ccc12
InChIKey: ILXSTDBFYIRKOB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 332.81, ALogP 4.36, HBA 3, HBD 0, PSA 17.4, QED 0.69
Compound (SMILES): Oc1cccc([C@H]2Sc3cc(O)ccc3S[C@H]2c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: BBLGBSSQOMHADP-RRPNLBNLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 479.67, ALogP 6.64, HBA 6, HBD 2, PSA 52.93, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1)N[C@H]1C(CO)OC(n2cnc3c(NC4CCCC4)ncnc32)C1O
InChIKey: USKJPBZZRGELLH-PQHQFYCKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 452.52, ALogP 1.16, HBA 9, HBD 4, PSA 134.42, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2C(CO)OC(n3cnc4c(NC5CCCC5)ncnc43)C2O)cc1
InChIKey: LDARQNUFKQRDEU-RVPDGLALSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 452.52, ALogP 1.54, HBA 9, HBD 4, PSA 134.42, QED 0.44
Compound (SMILES): CN(CCOc1cn(-c2ccc(F)cc2)c2cc(Cl)ccc12)CCN1CCNC1=O
InChIKey: DWVWCCIVOJGTTI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.91, ALogP 3.76, HBA 4, HBD 1, PSA 49.74, QED 0.59
Compound (SMILES): CN1CCN(CCOc2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: CWVSTEWDEQIXSE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 387.89, ALogP 4.05, HBA 4, HBD 0, PSA 20.64, QED 0.66
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(CCCN3CCCCC3)cc2)cc1
InChIKey: ILMLSUGDEMTFAD-WUFINQPMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 461.63, ALogP 6.48, HBA 5, HBD 2, PSA 52.93, QED 0.44
Compound (SMILES): CCCCNC(=O)c1ccc(C(F)(F)F)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: ILGYJKHHTYQWCR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 719.76, ALogP 6.21, HBA 9, HBD 2, PSA 141.39, QED 0.14
Compound (SMILES): CCCNC(=O)c1ccc(C(F)(F)F)c(-n2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4)cc3F)c2=O)c1
InChIKey: PMYDSQVDDCOZRD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 723.75, ALogP 6.12, HBA 8, HBD 2, PSA 132.16, QED 0.15
Compound (SMILES): CCCCNC(=O)c1ccc(C(F)(F)F)c(-n2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: GQEYIVWYNBRECD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 733.78, ALogP 6.6, HBA 9, HBD 2, PSA 141.39, QED 0.12
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: MHQQEYDQTYTXSS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor (unknown origin)
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 424.33, ALogP 3.56, HBA 6, HBD 1, PSA 68.03, QED 0.57
Compound (SMILES): O=C(O)c1cccc(-c2cc(Cl)cc(Cl)c2)c1
InChIKey: DJCRAGQDESWSPY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at Gal4-LBD fused RXRbeta (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 267.11, ALogP 4.36, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(C3CCNCC3)cc2)cc1
InChIKey: ZIBFYFNRTAIKMN-LOSJGSFVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 419.55, ALogP 5.53, HBA 5, HBD 3, PSA 61.72, QED 0.52
Compound (SMILES): Fc1ccc(-n2cc(OCCN3CCCCC3)c3cc(Cl)ccc32)cc1
InChIKey: GAOSWGAJUGKDAT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 372.87, ALogP 5.29, HBA 3, HBD 0, PSA 17.4, QED 0.61
Compound (SMILES): NNC(=O)c1ccccc1N
InChIKey: GRWMSCBKWMQPON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 151.17, ALogP -0.13, HBA 3, HBD 3, PSA 81.14, QED 0.23
Compound (SMILES): Cn1cc(CC[C@H](CO)n2cnc(C(N)=O)c2)c2cc(OCCCc3ccc(Cl)cc3)ccc21
InChIKey: LOLFJCSELDRAPA-OAQYLSRUSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human adenosine deaminase (ADA)
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 481, ALogP 4.3, HBA 6, HBD 2, PSA 95.3, QED 0.31
Compound (SMILES): CCOC(=O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: LPROLPQTWKDPNU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in PAR-4-AP-stimulated human platelets compound pretreated for 5 mins by fluorescent PAC1 integrin alpha2bb3 activation assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 356.43, ALogP 4.93, HBA 4, HBD 0, PSA 44.12, QED 0.48
Compound (SMILES): CN1CCN(c2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)CC1
InChIKey: RLLNKRKFPKUNJC-LOSJGSFVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 434.56, ALogP 4.82, HBA 6, HBD 2, PSA 56.17, QED 0.62
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(COCCN3CCCCC3)cc2)cc1
InChIKey: GPLOFIHKLFTQMK-WUFINQPMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 477.63, ALogP 6.07, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@](C)(Cc1ccccc1)NC(=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: ANGDKQRQFHANRW-YENVRXEQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined on mu [3H]DAGO site in rat brain synaptosomes by radioreceptor assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 782.9, ALogP -1.27, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=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: ZVHVSLFHFUNULA-GPZFAZAFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined on mu [3H]DAGO site in rat brain synaptosomes by radioreceptor assay
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 784.87, ALogP -1.96, HBA 11, HBD 11, PSA 321.47, QED 0.07
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1
InChIKey: BRBKSPFRJQPDPQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 668.22, ALogP 6.31, HBA 9, HBD 2, PSA 141.39, QED 0.19