lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: WWOBOTABDQDBGO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in human striatal membranes using [3H]CGS-21680 as radioligand
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): CCOc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: XFBOFPZZZNBLGG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in human striatal membranes using [3H]CGS-21680 as radioligand
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 266.3, ALogP 3.4, HBA 4, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Oc3ccccc3)ccc12
InChIKey: SLZVBIPBLILWAS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in human striatal membranes using [3H]CGS-21680 as radioligand
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 314.34, ALogP 4.79, HBA 4, HBD 1, PSA 55.24, QED 0.59
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IQQZEYOKQKUIOY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 651.67, ALogP 6.82, HBA 8, HBD 1, PSA 129.13, QED 0.12
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NS(=O)(=O)c2ccccc2)cc1
InChIKey: FISKGPNVOMOSRW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 670.74, ALogP 5.78, HBA 8, HBD 1, PSA 120.13, QED 0.19
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NS(=O)(=O)C(C)C)cc1
InChIKey: NGRWJNOGBNJYQQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 636.72, ALogP 5.13, HBA 8, HBD 1, PSA 120.13, QED 0.24
Compound (SMILES): CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C([C@@H](C)N2CCCC2)C1
InChIKey: GXELPJLAYDYLJB-OQHSHRKDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.43, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccoc2C)cc1
InChIKey: CJGZUWKIXNNPQK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 638.67, ALogP 6.13, HBA 8, HBD 1, PSA 116.2, QED 0.2
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2sccc2C)cc1.ClCCl
InChIKey: VNSMWOFTZIOKBW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 654.74, ALogP 6.6, HBA 8, HBD 1, PSA 103.06, QED 0.18
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(Cl)s2)cc1
InChIKey: VCOPVBDJBRVQSW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 675.15, ALogP 6.94, HBA 8, HBD 1, PSA 103.06, QED 0.17
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc(C)oc2C)cc1
InChIKey: RDCONBROTQSADP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 652.7, ALogP 6.44, HBA 8, HBD 1, PSA 116.2, QED 0.19
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc(C)oc2C(F)(F)F)cc1
InChIKey: BNFFMFZFKZQWDG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 706.66, ALogP 7.15, HBA 8, HBD 1, PSA 116.2, QED 0.15
Compound (SMILES): COC(=O)c1ccc(Cn2c(C(=O)C3CCN(CCC4(c5ccccc5)CCN(C(=O)c5cc(OC)c(OC)c(OC)c5)C4)CC3)nc3ccccc32)cc1
InChIKey: WYLMUYOKAITMJI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonism of the guinea pig tachykinin NK1 receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 744.89, ALogP 6.67, HBA 10, HBD 0, PSA 112.43, QED 0.1
Compound (SMILES): COc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1
InChIKey: XBURWGMHOIWDHZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 717.87, ALogP 6.28, HBA 10, HBD 0, PSA 108.25, QED 0.13
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(F)cc3F)C2)cc(OC)c1OC
InChIKey: PVOZTVLKZYEWDB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonism of the guinea pig tachykinin NK1 receptor
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 740.82, ALogP 7.3, HBA 8, HBD 0, PSA 86.13, QED 0.12
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC#N)cc1
InChIKey: JGMCHTAMZJGMIP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 555.58, ALogP 4.87, HBA 7, HBD 1, PSA 109.78, QED 0.23
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2oc(C)cc2C)cc1
InChIKey: AOOWLKVDPNXOHY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 652.7, ALogP 6.44, HBA 8, HBD 1, PSA 116.2, QED 0.19
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(C)o2)cc1
InChIKey: GSICYOFDBGKLHW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 638.67, ALogP 6.13, HBA 8, HBD 1, PSA 116.2, QED 0.2
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nn(-c3ccccc3C(F)(F)F)c2=O)cc1
InChIKey: BCSNTIJHQVSLMI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 630.69, ALogP 6.33, HBA 8, HBD 1, PSA 112.29, QED 0.18
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC)cc1
InChIKey: FSOKFDUOJSQIKR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 602.64, ALogP 5.55, HBA 8, HBD 1, PSA 112.29, QED 0.25
Compound (SMILES): Cn1ccnc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: FFQNIRWMHOFXPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 486.6, ALogP 4.37, HBA 5, HBD 1, PSA 58.33, QED 0.44
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: VBMKWPABKWXAOB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 756.73, ALogP 7.58, HBA 9, HBD 0, PSA 99.02, QED 0.12
Compound (SMILES): COC(=O)[C@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-BLIZRMSTSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of nerve growth factor receptor, trkA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): O=C(CN1CCCCC1)Nc1cc(CN2CCOCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIKey: UENVABGRVVRAKS-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 42 residues) production measured after 24 hrs by ELISA
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 494.04, ALogP 4.89, HBA 6, HBD 2, PSA 69.73, QED 0.49
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: WZKRVEFOLSRJOQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 629.7, ALogP 5.9, HBA 7, HBD 2, PSA 115.09, QED 0.24
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NC(C)C)cc1
InChIKey: HEHVZBBAYSZOSP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 615.68, ALogP 5.51, HBA 7, HBD 2, PSA 115.09, QED 0.24
Compound (SMILES): COc1cc(C(=O)N2CC[C@](CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: WZMVQZJKOVPVGZ-XIFFEERXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human cloned Tachykinin receptor 2 expressed in MEL cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 640.61, ALogP 5.71, HBA 6, HBD 1, PSA 94.33, QED 0.31
Compound (SMILES): CCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(OC)c(OC)c3)C2)cc(OCC)c1OCC.O=C(O)/C=C/C(=O)O
InChIKey: MRZJFWSFVDADTA-WLHGVMLRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonism of the guinea pig tachykinin NK1 receptor
Measurement: IC50 = 1239 nM (pChEMBL 5.909999847412109)
Descriptors: MW 806.98, ALogP 8.21, HBA 10, HBD 0, PSA 104.59, QED 0.09
Compound (SMILES): CCOCCn1c(C(=O)C2CCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21
InChIKey: ADZSGFZICHOKOJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonism of the guinea pig tachykinin NK1 receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 668.84, ALogP 5.87, HBA 9, HBD 0, PSA 95.36, QED 0.12
Compound (SMILES): O=C(NC1CCCCCCC1)P(=O)(O)O
InChIKey: RDECIIJACWTCQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human Carbonic anhydrase 9-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 235.22, ALogP 1.99, HBA 2, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccco2)cc1
InChIKey: OQYLAHYLTMNIEX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 624.64, ALogP 5.82, HBA 8, HBD 1, PSA 116.2, QED 0.21
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2sccc2Cl)cc1
InChIKey: KJDIKXLNGXMGRU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 675.15, ALogP 6.94, HBA 8, HBD 1, PSA 103.06, QED 0.17
Compound (SMILES): COC(=O)c1ccccc1OCCCn1c(C(=O)C2CCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21
InChIKey: ZFPPUHTZTYNOKP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonism of the guinea pig tachykinin NK1 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 788.94, ALogP 7.09, HBA 11, HBD 0, PSA 121.66, QED 0.06
Compound (SMILES): CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C([C@H](C)N2CCCC2)C1
InChIKey: GXELPJLAYDYLJB-PBVYKCSPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.43, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: KOOAAMQSLAQART-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 724.76, ALogP 6.26, HBA 10, HBD 1, PSA 130.75, QED 0.15
Compound (SMILES): Cn1nnnc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: KZPAEJGLSCXYBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 488.57, ALogP 3.16, HBA 7, HBD 1, PSA 84.11, QED 0.45
Compound (SMILES): COc1ccc(CCN2CCC(=Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIKey: ZMTLNBBVFMZHTB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 7.33 nM (pChEMBL 8.130000114440918)
Descriptors: MW 456.57, ALogP 5.64, HBA 5, HBD 0, PSA 42.65, QED 0.36
Compound (SMILES): Cn1ncc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: WOYBCGRCOVCAFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): CCOCCn1c(C(=O)C2CCN(CCC3(c4ccc(OC)c(OC)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21
InChIKey: OEJHRMYSNOPXGZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 728.89, ALogP 5.88, HBA 11, HBD 0, PSA 113.82, QED 0.1
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)(c3ccc(F)cc3)C2)cc(OC)c1OC
InChIKey: LQNLNHOIPAAEJI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.25 nM (pChEMBL 8.199999809265137)
Descriptors: MW 705.83, ALogP 6.41, HBA 9, HBD 0, PSA 99.02, QED 0.14
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: WJEAYMAHIVBPGF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.55 nM (pChEMBL 8.180000305175781)
Descriptors: MW 773.73, ALogP 8.33, HBA 8, HBD 0, PSA 86.13, QED 0.12
Compound (SMILES): COc1cc(C(=O)N2CCCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: YMHZUQFCCIVBOA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.67 nM (pChEMBL 8.180000305175781)
Descriptors: MW 787.76, ALogP 8.72, HBA 8, HBD 0, PSA 86.13, QED 0.12
Compound (SMILES): CC(C)NC(=O)P(=O)(O)O
InChIKey: ZBIIKTYRXGHZSP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-2 was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 167.1, ALogP 0.28, HBA 2, HBD 3, PSA 86.63, QED 0.52
Compound (SMILES): O=C(N1CCOCC1)P(=O)(O)O
InChIKey: XUDXDIFMUCLQQH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-2 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.11, ALogP -0.38, HBA 3, HBD 2, PSA 87.07, QED 0.56
Compound (SMILES): CCN(CC)Cc1cc(NC(=O)CN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIKey: BWBVBRWUSUPAGL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 42 residues) production measured after 24 hrs by ELISA
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 480.06, ALogP 5.9, HBA 5, HBD 2, PSA 60.5, QED 0.4
Compound (SMILES): Oc1cc(-c2ccccc2)nc2ncccc12
InChIKey: IPVMHKHKTQYJIL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(F)ccc12
InChIKey: JYUCERXIHOMWBK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in human striatal membranes using [3H]CGS-21680 as radioligand
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 240.24, ALogP 3.14, HBA 3, HBD 1, PSA 46.01, QED 0.66
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Cl)ccc12
InChIKey: JSCUNIPKMPNPFX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in human striatal membranes using [3H]CGS-21680 as radioligand
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): CCCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1
InChIKey: YRHWEGNWYOPJSQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 553.13, ALogP 5.82, HBA 6, HBD 1, PSA 85.99, QED 0.28
Compound (SMILES): O=C(NC1CCCCCC1)P(=O)(O)O
InChIKey: PZCAQCXIXVTXSS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-2 was determined
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 221.19, ALogP 1.6, HBA 2, HBD 3, PSA 86.63, QED 0.49
Compound (SMILES): O=C(NCC1CCCCC1)P(=O)(O)O
InChIKey: XBMRQHZMWARLEG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-2 was determined
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 221.19, ALogP 1.45, HBA 2, HBD 3, PSA 86.63, QED 0.63
Compound (SMILES): Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: WEDYEBJLWMPPOK-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav 1.4 expressed in HEK293T cells assessed as phasic block at 10 Hz by whole cell patch clamp assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 218.2, ALogP 2.9, HBA 3, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): C[C@H]1CN(CCCOc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QCNAQOMPKAJUEF-PGRDOPGGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]-EKC at from guinea pig cortical tissue
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 339.48, ALogP 4.46, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cncnc4)cc23)CC1
InChIKey: IVQOPWPGYZWSKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 484.58, ALogP 4.43, HBA 5, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1
InChIKey: TZOUCQOJXCRYRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 484.58, ALogP 4.43, HBA 5, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): Cn1nncc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: VHHAXHJBNHCDMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): CCn1ncc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: NEBSYJAENXRLFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 501.61, ALogP 4.25, HBA 6, HBD 1, PSA 71.22, QED 0.41
Compound (SMILES): Cn1cc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)nn1
InChIKey: DUTDDZFCPPOWFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4CCN4CCOCC4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: ORBDOXUKPRMJQT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.26 nM (pChEMBL 8.199999809265137)
Descriptors: MW 778.78, ALogP 6.47, HBA 10, HBD 0, PSA 98.6, QED 0.14
Compound (SMILES): CN(C)CCN(C)Cc1cc(NC(=O)CN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIKey: HUUSVDCCWNOULF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 42 residues) production measured after 24 hrs by ELISA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 509.1, ALogP 5.05, HBA 6, HBD 2, PSA 63.74, QED 0.4
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Br)ccc12
InChIKey: ZVIMMGQTBAKKGA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in human striatal membranes using [3H]CGS-21680 as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 301.14, ALogP 3.76, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccccc3F)nc2n1
InChIKey: AXHXSGOIYWBQTM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in human striatal membranes using [3H]CGS-21680 as radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 254.26, ALogP 3.45, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): CC(C)c1ccccc1Nc1ncnc2c1ncn2[C@H]1OC(CO)C(O)C1O
InChIKey: AEIAQTQSFDKUPO-SRMCDNDASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ligand Binding Assay: As Alt et al., 2002. Membranes (20 μg) are incubated in 50 mM Tris-HCl, pH 7.4 with [3H]diprenorphine or [3H]nociceptin in the absence or presence of varying concentrations of test compounds for 60 min in a shaking water bath at 25° C. Nonspecific binding is measured using 10 μM naloxone (MOR, DOR, KOR) or N/OFQ (NOP). Samples are filtered through GF/C glass-fiber filtermats mounted on a Brandel cell harvester and rinsed four times with 4° C. 50 mM Tris-HCl, pH 7.4 buffer. Filtermats are dried and 0.1 ml EcoLume scintillation cocktail added to each sample area to soak the filter. Each filtermat in a heat-sealed bag, is counted in a Wallac 1450 MicroBeta Liquid Scintillation and Luminescence Counter.
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 385.42, ALogP 1.3, HBA 9, HBD 4, PSA 125.55, QED 0.52
Compound (SMILES): O=C(NC1CCCCC1)P(=O)(O)O
InChIKey: QQRCALUVCOFAOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human Carbonic anhydrase 9-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 207.17, ALogP 1.21, HBA 2, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CCCCc2ccccc2)c1
InChIKey: HIMYFSLMYAONKN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR assessed as NADP formation
Measurement: IC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 349.48, ALogP 3.44, HBA 5, HBD 2, PSA 80, QED 0.78
Compound (SMILES): CCn1cc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)nn1
InChIKey: CJGRIFQTJRPEFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 501.61, ALogP 4.25, HBA 6, HBD 1, PSA 71.22, QED 0.41
Compound (SMILES): C[C@H](OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)c1ccccc1
InChIKey: INIUOCWMNJACSH-QFIPXVFZSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.58, ALogP 5.71, HBA 4, HBD 2, PSA 80.32, QED 0.32
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
InChIKey: DMWVGXGXHPOEPT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EPH receptor B2 using ELISA
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 373.41, ALogP 5.18, HBA 6, HBD 1, PSA 65.5, QED 0.5
Compound (SMILES): CN(C)CCNCc1cc(NC(=O)CN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIKey: ABGNTYKAEGHSCJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 42 residues) production measured after 24 hrs by ELISA
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 495.07, ALogP 4.71, HBA 6, HBD 3, PSA 72.53, QED 0.35
Compound (SMILES): CCN(CC)C(=O)P(=O)(O)O
InChIKey: DCJBWQGCBUBISK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-2 was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 181.13, ALogP 0.63, HBA 2, HBD 2, PSA 77.84, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2CS3)cc1
InChIKey: FOTJKGZGHZQSLX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.43, ALogP 3.81, HBA 5, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): O=C(NC1CC1)P(=O)(O)O
InChIKey: XNEFJXZBPPJDHR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-2 was determined
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 165.09, ALogP 0.04, HBA 2, HBD 3, PSA 86.63, QED 0.5
Compound (SMILES): CCC(CC)NC(=O)P(=O)(O)O
InChIKey: NBDIMGROXSSYHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human Carbonic anhydrase 9-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 195.16, ALogP 1.06, HBA 2, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CCC(C)NC(=O)P(=O)(O)O
InChIKey: FRMUISNHCCQMGM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-2 was determined
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 181.13, ALogP 0.67, HBA 2, HBD 3, PSA 86.63, QED 0.56
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
InChIKey: JNBVLGDICHLLTN-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested for its inhibitory activity against human renin
Measurement: IC50 > 58000 nM (pChEMBL 4.236999988555908)
Descriptors: MW 573.78, ALogP 2.31, HBA 6, HBD 5, PSA 139.87, QED 0.2
Compound (SMILES): C[C@H]1CN(CCc2cccc(F)c2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: HCCVFSPHCNXGBG-HRAATJIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 10 nM from guinea pig cortical tissue
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 327.44, ALogP 4.37, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): C[C@H]1CN(CCc2ccc(Cl)c(Cl)c2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UOXOBPULBGPOLT-YCRPNKLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by displacement of [3H]NAL at 100 nM from rat brain homogenates
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 378.34, ALogP 5.54, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): Cn1cnnc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: FGCMVLRDXLMALY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): Cn1cc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)cn1
InChIKey: BJICDRUQIDTHQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 486.6, ALogP 4.37, HBA 5, HBD 1, PSA 58.33, QED 0.44
Compound (SMILES): O=C(NCCc1ccccc1)C1(Cc2ccccc2)CCc2ccc(Cc3ccccc3)cc21
InChIKey: IDVYVVGIQIVDOX-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I][MePhe]-NKB binding to human Tachykinin receptor 3 in CHO cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 445.61, ALogP 6.06, HBA 1, HBD 1, PSA 29.1, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZYNCQGUPXUKGPO-CCAWOAKWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of ET-1 binding to Endothelin B receptor in cultured rat cerebellar membranes
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 887.05, ALogP 3.06, HBA 8, HBD 10, PSA 280.78, QED 0.05
Compound (SMILES): COC(=O)C1(Cc2ccccc2)CCc2ccc(Cc3ccccc3)cc21
InChIKey: SCIFAMUXVONJNS-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I][MePhe]-NKB binding to human Tachykinin receptor 3 in CHO cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.47, ALogP 4.88, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): C[C@H]1CN(CCOc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: REBPJSIVAMSPEC-LAUBAEHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]-EKC at from guinea pig cortical tissue
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 325.45, ALogP 4.07, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: VDAMCZUHIJCJPK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.63 nM (pChEMBL 8.180000305175781)
Descriptors: MW 704.84, ALogP 7.02, HBA 8, HBD 0, PSA 86.13, QED 0.13
Compound (SMILES): CCOCCn1c(C(=O)C2CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21
InChIKey: JPUGXAMECQJERZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.47 nM (pChEMBL 8.1899995803833)
Descriptors: MW 737.73, ALogP 7.17, HBA 9, HBD 0, PSA 95.36, QED 0.1
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc4c(c3)OCO4)C2)cc(OC)c1OC
InChIKey: USQNYIPSWUNBEC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.69 nM (pChEMBL 8.180000305175781)
Descriptors: MW 748.85, ALogP 6.75, HBA 10, HBD 0, PSA 104.59, QED 0.13
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5[nH]4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: BSVGNAQMDXJFNE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.39 nM (pChEMBL 8.1899995803833)
Descriptors: MW 665.62, ALogP 6.66, HBA 7, HBD 1, PSA 96.99, QED 0.19
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: ZIWFCOIGUNPHPM-HKUYNNGSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 380.41, ALogP 4.18, HBA 4, HBD 2, PSA 42.52, QED 0.79
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(F)cc2)cc1
InChIKey: HZIBLUNQSCPVRC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 652.67, ALogP 6.37, HBA 7, HBD 1, PSA 103.06, QED 0.18
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1
InChIKey: VQNOTIYWHVRPAM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 652.67, ALogP 6.37, HBA 7, HBD 1, PSA 103.06, QED 0.18
Compound (SMILES): CC1CC1Cc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: CCJJBAOBCOBULM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 646.69, ALogP 6.09, HBA 7, HBD 1, PSA 103.06, QED 0.21
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC(F)(F)F)nn(-c3ccccc3C(F)(F)F)c2=O)cc1)c1ccccc1
InChIKey: VSSNYYVTPWFYPM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 688.65, ALogP 6.77, HBA 7, HBD 1, PSA 103.06, QED 0.16
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2(C)CC2)cc1
InChIKey: QNLLWVNFFXLKJP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 612.67, ALogP 5.72, HBA 7, HBD 1, PSA 103.06, QED 0.25
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CCCCCC2)cc1
InChIKey: FTJIFYIITVETKU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 654.75, ALogP 6.89, HBA 7, HBD 1, PSA 103.06, QED 0.19
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CCCCC2)cc1
InChIKey: KLYVARHCIOHMIV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 640.73, ALogP 6.5, HBA 7, HBD 1, PSA 103.06, QED 0.21
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CCCC2)cc1
InChIKey: BPMHTBBVCZRJAP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 626.7, ALogP 6.11, HBA 7, HBD 1, PSA 103.06, QED 0.23
Compound (SMILES): CCCCN(C)C(=O)CCCCCC/C=C\CCC(c1ccc(O)c(C(C)C)c1)c1c(C)cc(OCC(=O)O)cc1C
InChIKey: HGCHTOCFDDIWOI-QBFSEMIESA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity towards thyroid hormone receptor (hTR beta 1)
Measurement: Kd = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 579.82, ALogP 8.66, HBA 4, HBD 2, PSA 87.07, QED 0.13
Compound (SMILES): CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-JYFHCDHNSA-N
Target: Cytochrome P450 7A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18125
Assay: Inhibition of cytochrome P450 Cholesterol 7-alpha-hydroxylase
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CCCCc1nn(CC(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1.ClCCl
InChIKey: DYHSIHALENTIHI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 560.72, ALogP 5.27, HBA 7, HBD 1, PSA 103.06, QED 0.28
Compound (SMILES): C[C@H](CN1CCN(c2cc(F)c(F)cc2F)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIKey: WCWNYVYNQAPOOX-OAHLLOKOSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human Alpha-1B adrenergic receptor
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 423.48, ALogP 3.32, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: YHSMSRREJYOGQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity was measured on 5-hydroxytryptamine 1B receptor in rat striatum labeled with [3H]5-HT
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 302.46, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.59
Compound (SMILES): C[C@H]1CN(CCCCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: KUHRKDRJGGTHKQ-WMZHIEFXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 10 nM from guinea pig cortical tissue
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 337.51, ALogP 5.01, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): C[C@@H]1CN(CCCc2cccs2)CC[C@]1(C)c1cccc(O)c1
InChIKey: QKKOFEVVROUWFB-UZLBHIALSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]-EKC at from guinea pig cortical tissue
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 329.51, ALogP 4.69, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCOC(=O)CCCn1c(C(=O)C2CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21
InChIKey: CUKBOHPSSFJJFQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.02 nM (pChEMBL 8.220000267028809)
Descriptors: MW 779.76, ALogP 7.48, HBA 10, HBD 0, PSA 112.43, QED 0.09
Compound (SMILES): COC(=O)c1ccc(Cn2c(C(=O)C3CCN(CCC4(c5ccc(OC)c(OC)c5)CCN(C(=O)c5cc(OC)c(OC)c(OC)c5)C4)CC3)nc3ccccc32)cc1
InChIKey: RBJZEZVXAVEQFQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.02 nM (pChEMBL 8.220000267028809)
Descriptors: MW 804.94, ALogP 6.68, HBA 12, HBD 0, PSA 130.89, QED 0.08
Compound (SMILES): C=CCC(c1ccc(O)c(C(C)C)c1)c1c(C)cc(OCC(=O)O)cc1C
InChIKey: AWOYKHJWMXPCTQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity towards thyroid hormone receptor (hTR beta 1)
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 368.47, ALogP 5.3, HBA 3, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): C[C@H](N)C(=S)N1CCSC1
InChIKey: NRUOPZCNSMPDPG-YFKPBYRVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of Dipeptidyl Peptidase IV
Measurement: Ki = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 176.31, ALogP 0.67, HBA 3, HBD 1, PSA 29.26, QED 0.59
Compound (SMILES): C[C@H](N)C(=S)N1CCCC1
InChIKey: JUPUJRCJICHRIW-LURJTMIESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of Dipeptidyl Peptidase IV
Measurement: Ki = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 158.27, ALogP 0.76, HBA 2, HBD 1, PSA 29.26, QED 0.57
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCn4c(=O)[nH]c5ccccc5c4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: SQHPLCBBYWXCOO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prazosin (0.5 nM) from hamster Alpha-1B adrenergic receptor expressed in rat-1 cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 563.64, ALogP 4.45, HBA 8, HBD 1, PSA 93.74, QED 0.32
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1Nc1ccccc1C
InChIKey: CRJUJZNGVQRIJL-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: Binding affinity of compound towards H+/K+ ATPase for activation was determined
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 336.39, ALogP 4.47, HBA 5, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): CCCCCCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: JGTZSCABIIBTAA-FXAWDEMLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 10 nM from guinea pig cortical tissue
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 303.49, ALogP 4.96, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): C[C@H]1CN(CCCc2cccs2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QKKOFEVVROUWFB-OXJNMPFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]-EKC at from guinea pig cortical tissue
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 329.51, ALogP 4.69, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): C[C@H]1CN(Cc2ccco2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: WDGFJRLYWYWLLP-KBXCAEBGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]-EKC at from guinea pig cortical tissue
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 285.39, ALogP 3.78, HBA 3, HBD 1, PSA 36.61, QED 0.93