lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CN(CC2CCCO2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YTCFSEQUWGPVLS-HXFVUSARSA-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 289.42, ALogP 3.17, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CCc1ccc2nc(N)sc2c1
InChIKey: XSDOQGXRBLPHHU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 178.26, ALogP 2.44, HBA 3, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccc([N+](=O)[O-])cc3)nc2n1
InChIKey: MGONMXNIZCTIPU-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 281.27, ALogP 3.22, HBA 5, HBD 1, PSA 89.15, QED 0.58
Compound (SMILES): Cc1ccc2ccc(-c3ccccc3)nc2n1
InChIKey: BGLSJWRWFABGNC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 220.28, ALogP 3.61, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): COc1cc(-c2ccccc2)nc2c1ccc(=O)n2C
InChIKey: ZTDDTJJCIKYWRC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 266.3, ALogP 2.61, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cc2ccccc2)cc1
InChIKey: DGADYUCYHDLBMN-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 724.81, ALogP 7.82, HBA 7, HBD 1, PSA 103.06, QED 0.14
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2-c2ccccc2)cc1
InChIKey: LDVDMGJMFCRHCA-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 710.78, ALogP 7.9, HBA 7, HBD 1, PSA 103.06, QED 0.15
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2c(C)cccc2C)cc1
InChIKey: KFZJBZUZBZQWGB-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 662.73, ALogP 6.85, HBA 7, HBD 1, PSA 103.06, QED 0.18
Compound (SMILES): CCCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(F)(F)F)cc1
InChIKey: ACIJKSZKWJVCPE-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 593.03, ALogP 5.11, HBA 7, HBD 1, PSA 103.06, QED 0.29
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: CKSULLXPURNTFN-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 664.71, ALogP 6.24, HBA 8, HBD 1, PSA 112.29, QED 0.18
Compound (SMILES): C=C1C2CCC(C2)C1C(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nn(-c3ccccc3C(F)(F)F)c2=O)cc1
InChIKey: KSDBMTZDZQJXHH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 664.75, ALogP 6.52, 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)CC(C)(C)C)cc1
InChIKey: RZHQBDADSKJDGW-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 628.72, ALogP 6.35, HBA 7, HBD 1, PSA 103.06, QED 0.22
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(C)(C)C)cc1
InChIKey: IOSUNMRKYMXORJ-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 614.69, ALogP 5.96, HBA 7, HBD 1, PSA 103.06, QED 0.25
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1C(CCCO)c1ccc(O)c(C(C)C)c1
InChIKey: SVJQDINBHUREMO-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 386.49, ALogP 4.5, HBA 4, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): O=C(CN(CCCCc1ccccc1)C(=O)CN(CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)NO
InChIKey: UFTKNLSTJLMVEM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 608.74, ALogP 6.3, HBA 5, HBD 3, PSA 111.21, QED 0.08
Compound (SMILES): COc1ccc(C(c2ccc(O)c(C(C)C)c2)c2c(C)cc(OCC(=O)O)cc2C)c(OC)c1
InChIKey: MHJKWBHTJNHMDS-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 464.56, ALogP 5.79, HBA 5, HBD 2, PSA 85.22, QED 0.39
Compound (SMILES): CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-BVAGGSTKSA-N
Target: Cytochrome P450 7A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18125
Assay: Inhibition of cytochrome P450 Cholesterol 7-alpha-hydroxylase
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCSC1
InChIKey: WCRLBFHWFPELKW-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of Dipeptidyl Peptidase IV
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 202.32, ALogP 0.89, HBA 3, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): CCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(OC)c(OC)c3)C2)cc(OCC)c1OCC
InChIKey: GMDILGHWZUFMEQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 806.98, ALogP 8.21, HBA 10, HBD 0, PSA 104.59, QED 0.09
Compound (SMILES): CCOCCn1c(C(=O)C2CCN(CCC3(c4ccc(F)cc4)CCN(Cc4cc(OC)c(OC)c(OC)c4)C3=O)CC2)nc2ccccc21
InChIKey: FLHDOLQPNXOYNQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 686.83, ALogP 5.89, HBA 9, HBD 0, PSA 95.36, QED 0.11
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(C(F)(F)F)cc3)C2)cc(OC)c1OC
InChIKey: BEYBSSSCFNIKNG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.33 nM (pChEMBL 8.199999809265137)
Descriptors: MW 772.84, ALogP 8.04, HBA 8, HBD 0, PSA 86.13, QED 0.09
Compound (SMILES): Cn1nnc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: USCDVFNXTCISHV-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 488.57, ALogP 3.16, HBA 7, HBD 1, PSA 84.11, QED 0.45
Compound (SMILES): COc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5[nH]4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC
InChIKey: XMRHEUULHFVWJE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 5.71 nM (pChEMBL 8.239999771118164)
Descriptors: MW 656.78, ALogP 5.37, HBA 9, HBD 1, PSA 115.45, QED 0.2
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: AOMZRTTZRBZOAC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.44 nM (pChEMBL 8.1899995803833)
Descriptors: MW 687.84, ALogP 6.27, HBA 9, HBD 0, PSA 99.02, QED 0.14
Compound (SMILES): C[C@H]1CN(Cc2ccoc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: LNJUVFLSOJKZMF-KBXCAEBGSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 285.39, ALogP 3.78, HBA 3, HBD 1, PSA 36.61, QED 0.93
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccc(F)cc3)nc2n1
InChIKey: SNGDBODRLXYCRJ-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 254.26, ALogP 3.45, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(C)C)cc1
InChIKey: GWEIZWXOSOXGRV-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 600.66, ALogP 5.57, HBA 7, HBD 1, PSA 103.06, QED 0.26
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(F)(F)F)cc1
InChIKey: MIKVDFTVMKFWBK-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 626.58, ALogP 5.48, 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)c2cccnc2Cl)cc1
InChIKey: DZQVFTZIXNLOIV-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 670.11, ALogP 6.28, HBA 8, HBD 1, PSA 115.95, QED 0.18
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ocnc2C)cc1.ClCCl
InChIKey: UIEHITOHJACPRT-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 639.66, ALogP 5.53, HBA 9, HBD 1, PSA 129.09, QED 0.21
Compound (SMILES): COc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: ORMPNUUVYNSLES-WLHGVMLRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonism of the guinea pig tachykinin NK1 receptor
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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)c4nc5ccccc5n4Cc4ccccn4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.CS(=O)(=O)O
InChIKey: PARRBDIQICRPTM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonism of the guinea pig tachykinin NK1 receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 756.73, ALogP 7.58, HBA 9, HBD 0, PSA 99.02, QED 0.12
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccccc3)C2)cc(OC)c1OC.O=C(O)/C=C/C(=O)O
InChIKey: VZFRWFDQRYRONC-WLHGVMLRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonism of the guinea pig tachykinin NK1 receptor
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 704.84, ALogP 7.02, HBA 8, HBD 0, PSA 86.13, QED 0.13
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.O=C(O)/C=C/C(=O)O
InChIKey: QJSGTTMHFKBELN-WLHGVMLRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonism of the guinea pig tachykinin NK1 receptor
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 773.73, ALogP 8.33, HBA 8, HBD 0, PSA 86.13, QED 0.12
Compound (SMILES): C[C@H]1CN(CCCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QZUYFNRMMUUWLX-PGRDOPGGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-DPN from guinea pig kappa opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 323.48, ALogP 4.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(C#N)cc2)cc1
InChIKey: NREVODYWGRCNEM-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 659.69, ALogP 6.1, HBA 8, HBD 1, PSA 126.85, QED 0.19
Compound (SMILES): N#CCCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1
InChIKey: ALBWWALSEOWKRA-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 425.51, ALogP 5.32, HBA 5, HBD 0, PSA 57.74, QED 0.43
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)C4CCCCC43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-UHFFFAOYSA-N
Target: Beta-casein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P02665
Assay: Compound was tested for binding affinity against native Alpha-1B adrenergic receptor from rat liver using radioligand ([3H]prazosin) binding assay
Measurement: Ki = 0.2692 nM (pChEMBL 9.569999694824219)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): C[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIKey: WOTYLOGRWSPPGZ-BQBZGAKWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of Dipeptidyl Peptidase IV
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 167.21, ALogP -0.15, HBA 3, HBD 1, PSA 70.12, QED 0.59
Compound (SMILES): C[C@H]1CN(CCC(O)c2cccs2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: ZOGAVQIKTDOCJT-BEHPGTHXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 345.51, ALogP 4.18, HBA 4, HBD 2, PSA 43.7, QED 0.85
Compound (SMILES): C[C@H]1CN(CC(O)Cc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: APTJADCVFISWLZ-QNGGVGCWSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 339.48, ALogP 3.6, HBA 3, HBD 2, PSA 43.7, QED 0.87
Compound (SMILES): C[C@H]1CN(CCC(=O)c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: IQGJBVSSFDCTAJ-HTAPYJJXSA-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 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 337.46, ALogP 4.26, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): O=C([O-])C1(C(=O)[O-])Oc2cc3c(cc2O1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CCC3.[Na+].[Na+]
InChIKey: DNXPJMGBSBGERP-SZKOKKDDSA-L
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Agonistic activity against Beta-2 adrenergic receptor in rat uterus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.87, ALogP 2.55, HBA 6, HBD 4, PSA 125.32, QED 0.39
Compound (SMILES): CCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: OILHOKMGGIVWPB-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 584.62, ALogP 4.94, HBA 7, HBD 1, PSA 103.06, QED 0.3
Compound (SMILES): CCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: MWQZMWPNCFKLSS-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 620.65, ALogP 5.84, HBA 7, HBD 1, PSA 103.06, QED 0.22
Compound (SMILES): CCn1c(-c2ccccc2)cc(=O)c2ccc(C)nc21
InChIKey: FWHOTNQFRIOUCV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 264.33, ALogP 3.39, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIKey: OWGRILLFWDIDSB-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 598.57, ALogP 6.37, HBA 6, HBD 1, PSA 85.99, QED 0.23
Compound (SMILES): CCC(C)C(N)C(=O)N1CCCCC1
InChIKey: CGPFEPGLMSJJPP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of porcine Dipeptidylpeptidase II.
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 198.31, ALogP 1.37, HBA 2, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): NCCCCC(N)C(=O)N1CCCC1
InChIKey: NERFQQPUBDASEO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 199.3, ALogP 0.07, HBA 3, HBD 2, PSA 72.35, QED 0.62
Compound (SMILES): O=C1OCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1
InChIKey: VROFQJNNYWWTGM-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 485.56, ALogP 4.86, HBA 6, HBD 0, PSA 63.49, QED 0.39
Compound (SMILES): Cn1ccc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: DVICNJMXCZEIQX-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 = 4 nM (pChEMBL 8.399999618530273)
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)c4nc5ccccc5n4CCOCc4ccco4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: CGNVNXXLENQGRB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.35 nM (pChEMBL 8.199999809265137)
Descriptors: MW 720.87, ALogP 6.64, HBA 10, HBD 0, PSA 108.5, QED 0.09
Compound (SMILES): COC(=O)c1ccccc1OCCCCn1c(C(=O)C2CCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21
InChIKey: OFMHVSNETOZSQH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 802.97, ALogP 7.48, HBA 11, HBD 0, PSA 121.66, QED 0.05
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4CCCCOc4ccccc4C(=O)O)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: RTZKLQYXUHBGFX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 5.04 nM (pChEMBL 8.300000190734863)
Descriptors: MW 788.94, ALogP 7.39, HBA 10, HBD 1, PSA 132.66, QED 0.08
Compound (SMILES): CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: UOXGEFGTAJRBRM-SWLSCSKDSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 233.35, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCCCCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: YXYDXPGFJJVNGD-QFBILLFUSA-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 289.46, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4s3)C(=O)N3CCC(C(C)=O)CC3)cc2c1
InChIKey: GNDOAXCVKPOVTI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro trypsin inhibition
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 566.71, ALogP 3.76, HBA 8, HBD 2, PSA 131.69, QED 0.33
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: IKRYWDCWVGEVKU-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 669.12, ALogP 6.88, HBA 7, HBD 1, PSA 103.06, QED 0.17
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cccc(Cl)c2)cc1
InChIKey: OSGLCHDZVVFCBG-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 669.12, ALogP 6.88, HBA 7, HBD 1, PSA 103.06, QED 0.17
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC(F)(F)F)nn(-c3ccccc3C(F)(F)F)c2=O)cc1)c1ccccc1Cl
InChIKey: CBIPYYSLZMYMPZ-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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 723.1, ALogP 7.43, HBA 7, HBD 1, PSA 103.06, QED 0.15
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2(F)F)cc1
InChIKey: ULBQOFYLQNBFKK-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 634.63, ALogP 5.57, HBA 7, HBD 1, PSA 103.06, QED 0.23
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2C(C)(C)C2(C)C)cc1
InChIKey: QKLZIKJSBBMLRK-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 654.76, ALogP 6.6, 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)C2CC2(C)C)cc1
InChIKey: SJGJRWCAQBHZQD-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 626.7, ALogP 5.96, HBA 7, HBD 1, PSA 103.06, QED 0.23
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1.ClCCl
InChIKey: ZRBPKRUGVJEVRC-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 634.68, ALogP 6.23, HBA 7, HBD 1, PSA 103.06, QED 0.2
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccsc2)cc1
InChIKey: KFWPNELLKZVYGR-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 640.71, ALogP 6.29, HBA 8, HBD 1, PSA 103.06, QED 0.19
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2sccc2Br)cc1
InChIKey: GUIPGOBVMNVLJL-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 719.6, ALogP 7.05, 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)c2ccc(C)s2)cc1.ClCCl
InChIKey: KKDLFLWYGKZGEI-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 654.74, ALogP 6.6, HBA 8, HBD 1, PSA 103.06, QED 0.18
Compound (SMILES): Cc1cccc(CCCN2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)c1
InChIKey: PKAFUVROWMSSIP-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 337.51, ALogP 4.93, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): O=Cc1ccc(C2=CN3CCC2CC3)s1
InChIKey: NGRQZBLQNGSLEN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro binding affinity towards muscarinic receptor in heart (M2) was determined
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 219.31, ALogP 2.63, HBA 3, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): c1ccc2c(c1)C(=C1CN3CCC1CC3)c1ccccc1-2
InChIKey: YIDUXCASAXKJEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro binding affinity towards muscarinic receptor in heart (M2) was determined
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 273.38, ALogP 4.19, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): OC1(C2=CN3CCC2CC3)c2ccccc2CCc2ccccc21
InChIKey: ZHHAFUJWPPGPNL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro binding affinity towards muscarinic receptor in heart (M2) was determined
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 317.43, ALogP 3.63, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): OC1(C2=CN3CCC2CC3)c2ccccc2-c2ccccc21
InChIKey: FCXGFIPSMPFKDE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro binding affinity towards muscarinic receptor in heart (M2) was determined
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 289.38, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cc1ccccc1CCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: NUZFETPXLPLJQF-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 from guinea pig cortical tissue
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 337.51, ALogP 4.93, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): N=C(S)N/N=C/c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: KNKPKVLPPSVQLN-AERZKKPOSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with single A16V mutation
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 374.77, ALogP 4.33, HBA 4, HBD 3, PSA 70.36, QED 0.32
Compound (SMILES): C/C(=N\N=C(/N)S)c1ccc(Oc2c(Cl)cncc2Cl)cc1
InChIKey: ZAKRNKMZQWVQEU-UFWORHAWSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with single A16V mutation
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 355.25, ALogP 4.15, HBA 4, HBD 2, PSA 72.86, QED 0.37
Compound (SMILES): C[C@@H](C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: UXCSHAYCUHVVKW-CYBMUJFWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.86, ALogP 4.93, HBA 6, HBD 1, PSA 85.32, QED 0.45
Compound (SMILES): OC1(C2=CN3CCC2CC3)c2ccccc2Oc2ccccc21
InChIKey: GPNLQCQDIKQSIH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro binding affinity towards muscarinic receptor in heart (M2) was determined
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 305.38, ALogP 3.64, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): O=C(Cc1cccc(I)c1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: NLCXVPPXKXFHNE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 9.67 nM (pChEMBL 8.020000457763672)
Descriptors: MW 529.73, ALogP 4.98, HBA 6, HBD 1, PSA 85.32, QED 0.33
Compound (SMILES): Cc1cccc(CCN2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)c1
InChIKey: GFAIEOUMNCNUKZ-PGRDOPGGSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 323.48, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CC(C)CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: XHKUEMXEURBMAG-MAUKXSAKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 275.44, ALogP 4.04, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): C[C@H]1CN(CCCCc2cccs2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: PXERKRHOUYBZAC-LAUBAEHRSA-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 343.54, ALogP 5.08, HBA 3, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): C[C@H]1CN(CCCc2ccsc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: DTCRXMSIIFTNHL-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 in guinea pig cortical tissue
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 329.51, ALogP 4.69, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC1CN(CCCc2ccccc2)C2CC(NC(=O)C3(c4ccccc4)CCCC3)CC1(c1cccc(O)c1)C2
InChIKey: NZPBORMKRQQWNV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist potency at cloned human delta-opioid receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 536.76, ALogP 6.76, HBA 3, HBD 2, PSA 52.57, QED 0.33
Compound (SMILES): Nc1ccc(CC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1I
InChIKey: ZLDYTMRLGRSYDZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 544.74, ALogP 4.56, HBA 7, HBD 2, PSA 111.34, QED 0.25
Compound (SMILES): C[C@H]1CN(CCC(=O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: SLBGDXBGWFEPSJ-HTAPYJJXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 343.51, ALogP 4.53, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O=C(Cc1ccccc1I)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: VTAAMYSGOSWUCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 529.73, ALogP 4.98, HBA 6, HBD 1, PSA 85.32, QED 0.33
Compound (SMILES): C[C@H]1CN(CCCc2ccco2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: MDNFUQZTHRJSGF-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 313.44, ALogP 4.22, HBA 3, HBD 1, PSA 36.61, QED 0.9
Compound (SMILES): CC(C)c1ccc2nc(N)sc2c1
InChIKey: JKQDAIVDZXQKCT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 192.29, ALogP 3, HBA 3, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): C[C@H]1CN(CCc2cccc3ccccc23)CC[C@@]1(C)c1cccc(O)c1
InChIKey: KPIXEAVPOJWMOY-UQBPGWFLSA-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 359.51, ALogP 5.39, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): CC1CN(CCCc2ccccc2)C2C[C@H](NC(=O)C3(c4ccccc4)CCCC3)CC1(c1cccc(O)c1)C2
InChIKey: NZPBORMKRQQWNV-UOTZXRTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist potency at cloned human opioid receptor delta 1
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 536.76, ALogP 6.76, HBA 3, HBD 2, PSA 52.57, QED 0.33
Compound (SMILES): C[C@H]1CN(CCCc2cccc(Cl)c2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: BBSCFEZZINPKFM-HTAPYJJXSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 357.93, ALogP 5.28, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1ccccc1CCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: WFPPMRLHRNARMQ-FDDCHVKYSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 353.51, ALogP 4.63, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): C[C@H]1CN(CCc2ccncc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YLLIUYYFNJRSBX-OXJNMPFZSA-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 = 99 nM (pChEMBL 7)
Descriptors: MW 310.44, ALogP 3.63, HBA 3, HBD 1, PSA 36.36, QED 0.94
Compound (SMILES): C[C@H]1CN(CCc2cccc(Cl)c2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: OUQSVIMEPHKVHK-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 343.9, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Nc1nc2ccc(F)cc2s1
InChIKey: CJLUXPZQUXVJNF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 363000 nM (pChEMBL 3.440000057220459)
Descriptors: MW 168.2, ALogP 2.02, HBA 3, HBD 1, PSA 38.91, QED 0.65
Compound (SMILES): C[C@H]1CN(CCc2ccccc2Cl)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YKTDTTMIGUBDKC-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 343.9, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): C[C@H]1CN(Cc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QERVNGWALYIVQG-OXJNMPFZSA-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 295.43, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CC1CN(CCCc2ccccc2)C2C[C@@H](NC(=O)C3(c4ccccc4)CCCC3)CC1(c1cccc(O)c1)C2
InChIKey: NZPBORMKRQQWNV-HQRXRWGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist potency at cloned human delta-opioid receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 536.76, ALogP 6.76, HBA 3, HBD 2, PSA 52.57, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1ccc(-c2ccccc2)cc1
InChIKey: PMKGXTGSQFTEEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1A receptor in HEK 293 cells using [3H]-8-OH- DPAT as radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 444.56, ALogP 4.11, HBA 5, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): O=C1NC(=O)[C@@]2(N1)OC(CO)[C@@H](O)[C@H](O)C2O
InChIKey: QRXBDPYWCAAAAI-SJFCMNACSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibitory activity against muscle Glycogen Phosphorylase b
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 248.19, ALogP -4, HBA 7, HBD 6, PSA 148.35, QED 0.26
Compound (SMILES): Cc1ccccc1CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: XNAKHOOLFRTEOY-PGRDOPGGSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 323.48, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Nc1nc2ccc(-c3ccccc3)cc2s1
InChIKey: GIOCFNWQTZDWNE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 226.3, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4s3)C(=O)N3CCN(S(C)(=O)=O)CC3)cc2c1
InChIKey: JSHTULLJXFHMCL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro trypsin inhibition
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 603.75, ALogP 2.03, HBA 9, HBD 2, PSA 152, QED 0.31
Compound (SMILES): Nc1nc2ccccc2s1
InChIKey: UHGULLIUJBCTEF-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 150.21, ALogP 1.88, HBA 3, HBD 1, PSA 38.91, QED 0.62
Compound (SMILES): Nc1nc2ccc(Cl)cc2s1
InChIKey: VMNXKIDUTPOHPO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 184.65, ALogP 2.53, HBA 3, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): Cc1cccc2c1OP(=O)(OCC1CC(O)C(n3cnc4c(N)ncnc43)O1)OC2
InChIKey: ANQWWUWQNXMQBV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.36, ALogP 2.1, HBA 11, HBD 2, PSA 143.84, QED 0.59
Compound (SMILES): Cc1cccc2c1OP(=O)(OCC1C=CC(n3cnc4c(O)nc(N)nc43)C1)OC2
InChIKey: LHGAUFVMLCRJDH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.37, ALogP 3.27, HBA 10, HBD 2, PSA 134.61, QED 0.47
Compound (SMILES): CCCCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: KIGPUNOQAQQLGN-MAUKXSAKSA-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 275.44, ALogP 4.18, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): N#Cc1cc(-c2ccncc2)c(/C=N/N)nc1O
InChIKey: KJRKRHGTENMKAI-FRKPEAEDSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase (DNA-PK) of HeLa cell nuclear cell extract
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 239.24, ALogP 1.01, HBA 6, HBD 2, PSA 108.18, QED 0.46
Compound (SMILES): Cc1cccc2c1OP(=O)(OCC(CO)CCn1cnc3c(O)nc(N)nc31)OC2
InChIKey: VIOAGUPGYKDILY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.38, ALogP 2.16, HBA 11, HBD 3, PSA 154.84, QED 0.47
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4cccc(-c5ccccc5)c4O3)O2)c(=O)[nH]c1=O
InChIKey: OQMPUIYQXGGVDT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 468.4, ALogP 3.7, HBA 8, HBD 1, PSA 108.85, QED 0.45
Compound (SMILES): Cc1ccc(CCN2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)cc1
InChIKey: NWVPKBPQGPPLNG-PGRDOPGGSA-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 323.48, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C[C@H]1CN(CC2CC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPWCKYPUJVIVFO-SUMWQHHRSA-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 100 nM from guinea pig cortical tissue
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 259.39, ALogP 3.4, HBA 2, HBD 1, PSA 23.47, QED 0.9