lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCCCO/N=C(/c1ccccc1)c1cncnc1
InChIKey: IJWRPCVIESFTGA-MNDPQUGUSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): O=C(O)CCCCO/N=C(\c1ccccc1)c1cncnc1
InChIKey: IJWRPCVIESFTGA-KNTRCKAVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): O=C(O)CCCCO/N=C(/c1ccccc1)c1ccncn1
InChIKey: QJGCTMIWJOKAAL-MNDPQUGUSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): COc1ccc2ccc(OC)c3c2c1CCC3CCNC(C)=O
InChIKey: IPPMXJDAIUMTQR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 313.4, ALogP 3.41, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C(O)CCCCO/N=C(/c1ccccc1)c1ncccn1
InChIKey: NRRRQGIXMAKNPZ-CYVLTUHYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): Cn1nc(-c2cncs2)c2ccccc2c1=O
InChIKey: KYHISOZRMVLEAX-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested in vitro against TXA2 synthetase inhibitory activity in human platelet
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 243.29, ALogP 2.06, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): COc1ccc2ccc(OC)c3c2c1CCC3CCNC(=O)C1CC1
InChIKey: UAPZTVJWPDUSRR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 339.44, ALogP 3.8, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): CCC(=O)NCCC1CCc2c(OC)ccc3ccc(OC)c1c23
InChIKey: NSEAOKKQWABVSA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 327.42, ALogP 3.8, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CNC(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: CFDNUNSOUUFTQO-HPMAGDRPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Tested for binding affinity of compound against [125I]NKA binding to neurokinin-2 (NK-2) receptor in hamster urinary bladder
Measurement: IC50 = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 760.92, ALogP 0.19, HBA 8, HBD 8, PSA 219.49, QED 0.15
Compound (SMILES): COc1ccc2cccc3c2c1CCC3CCNC(=O)C1CC1
InChIKey: FBPNQPIIJPBUBB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 309.41, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1ccc2cccc3c2c1C(CCNC(C)=O)CC3
InChIKey: FZECXOJUPOTGGG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 283.37, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CCC(=O)NCCC1CCc2c(OC)ccc3cccc1c23
InChIKey: HPIMOPHYMJQSJS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 4.03 nM (pChEMBL 8.390000343322754)
Descriptors: MW 297.4, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=C(O)CCCCO/N=C(\c1ccccc1)c1ncccn1
InChIKey: NRRRQGIXMAKNPZ-XDJHFCHBSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): NC1(C(=O)O)CC1
InChIKey: PAJPWUMXBYXFCZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 101.11, ALogP -0.44, HBA 2, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)OC1CCCCC1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: UGSGCKVUPYUJOK-YTCPBCGMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 739.92, ALogP 2.56, HBA 10, HBD 6, PSA 222.53, QED 0.03
Compound (SMILES): O=C(O)CCCCO/N=C(\c1ccccc1)c1ccncn1
InChIKey: QJGCTMIWJOKAAL-KNTRCKAVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): CCCN(CCC)CCc1ccc2[nH]c(O)nc2c1
InChIKey: VDIFKCQFOAEDHD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro binding affinity towards Dopamine D2 receptor using [3H]spiperone as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.37, ALogP 2.93, HBA 3, HBD 2, PSA 52.15, QED 0.81
Compound (SMILES): Cc1ccccc1NC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: YYSYYVUMMNKUER-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 605.32, ALogP 6.38, HBA 5, HBD 2, PSA 87.97, QED 0.26
Compound (SMILES): O=C1C(Cl)=C(NC2CCc3ccccc32)C(=O)c2ncccc21
InChIKey: QNVSFGNOGHOYKE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.77, ALogP 3.19, HBA 4, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): CN(C(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: RJVLFQBBRSMWHX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 721.86, ALogP 5.13, HBA 9, HBD 0, PSA 130.08, QED 0.18
Compound (SMILES): O=C(O)CCCCO/N=C(/c1ccccc1)c1ccnnc1
InChIKey: UWEYOZZHKWGKQN-MNDPQUGUSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): CCCN(CCC)CCc1ccc2nc(O)c(O)nc2c1
InChIKey: DNYASGKTDDBVRM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro binding affinity towards Dopamine D2 receptor using [3H]spiperone as radioligand
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 289.38, ALogP 2.71, HBA 5, HBD 2, PSA 69.48, QED 0.82
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)c2ncccc21
InChIKey: TUWOPVCIIBKUQS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory Activity against Recombinant Human VHR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.03, ALogP 2.15, HBA 3, HBD 0, PSA 47.03, QED 0.68
Compound (SMILES): O=C1C(NCCN2CCOCC2)=C(Cl)C(=O)c2ncccc21
InChIKey: LGTBDMBBPVNDSZ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory Activity against Recombinant Human VHR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): CCCC(=O)NCC1Cc2cccc3cccc1c23
InChIKey: RBHKOXOMHRAMGH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 253.34, ALogP 3.4, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CCC(=O)NCC1Cc2cccc3cccc1c23
InChIKey: VBOUBBFDMXCSFH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 239.32, ALogP 3.01, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CSC(C)(C)C2=O)CC1
InChIKey: VDVCCROWWDIMIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 377.55, ALogP 2.91, HBA 5, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): CCCN(CCC)CCc1ccc2[nH]nnc2c1
InChIKey: FDQPYJACWKLJIS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro binding affinity towards Dopamine D2 receptor using [3H]spiperone as radioligand
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 246.36, ALogP 2.62, HBA 3, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: OOSJNIUBUOJOCV-JBOQNHBVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 = 9890 nM (pChEMBL 5)
Descriptors: MW 719.89, ALogP 2.51, HBA 9, HBD 6, PSA 205.46, QED 0.03
Compound (SMILES): COc1cc(C(O)C(=O)N2CCC[C@H]2C(=O)NCC2CCC(N)CC2)ccc1O
InChIKey: OCDWWDXGOPSTGL-GHHHVOPSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was determined
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 405.5, ALogP 1.06, HBA 6, HBD 4, PSA 125.12, QED 0.56
Compound (SMILES): CCCN(CCC)CCc1ccc(NC(C)=O)c(NC(C)=O)c1
InChIKey: DQUNPIJLSIFDKT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro binding affinity towards Dopamine D2 receptor using [3H]spiperone as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.45, ALogP 3.27, HBA 3, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): CCCN(CCC)CCc1ccc2[nH]c(S)nc2c1
InChIKey: MLGFPSFWCWQJSM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro binding affinity towards Dopamine D2 receptor using [3H]spiperone as radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 277.44, ALogP 3.52, HBA 3, HBD 2, PSA 31.92, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CSC3(CCCC3)C2=O)CC1
InChIKey: LFEXUUCTMMYBRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.59, ALogP 3.44, HBA 5, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): CC(=O)NCC1Cc2cccc3cccc1c23
InChIKey: MWMUHSCVSNAERX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 225.29, ALogP 2.62, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1cccc(N2CCN(CCCCN3CSCC3=O)CC2)c1
InChIKey: XIRFEUQHJWCXCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 349.5, ALogP 2.13, HBA 5, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cccc(Cl)c1Cl
InChIKey: OFGFKUJAQALHEW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 338.28, ALogP 4.94, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: OLQFKFSAJNUOPT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 524.67, ALogP 7.25, HBA 4, HBD 3, PSA 96.25, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CSC2(C)C)CC1
InChIKey: DBCSZXGUOIJTRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 377.55, ALogP 2.91, HBA 5, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): CCCCCCOc1ccc(NC2=C(Cl)C(=O)c3cccnc3C2=O)cc1
InChIKey: MEGQGRDKTAMKGE-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory Activity against Recombinant Human VHR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.86, ALogP 4.98, HBA 5, HBD 1, PSA 68.29, QED 0.65
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: RWANRVIIPZQBLE-YTCPBCGMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 695.91, ALogP 3.26, HBA 8, HBD 6, PSA 196.23, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: VCOPBHQIUGFACT-OIFRRMEBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 703.89, ALogP 2.92, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccc(-c2ccccc2)c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: PWCCIOHOEWYEKW-PUPDPRJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 765.96, ALogP 4.2, HBA 8, HBD 6, PSA 196.23, QED 0.03
Compound (SMILES): COc1ccc(C)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIKey: APLGQRPVXWWNAW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 313.44, ALogP 4.55, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): COc1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C
InChIKey: HMFZJPXGIJLMTJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor (unknown origin)
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 313.44, ALogP 4.55, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): O=C1N(CCCCN2CCN(c3nsc4ccccc34)CC2)CSC12CCCC2
InChIKey: OHTLSULMMUNZKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.64, ALogP 4.04, HBA 6, HBD 0, PSA 39.68, QED 0.65
Compound (SMILES): CCN(C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: YUAWUNMKPARPJD-VZYCLNPTSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src tyrosine kinase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 494.6, ALogP 5.09, HBA 6, HBD 1, PSA 60.66, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CSC(C)C2=O)CC1
InChIKey: BOYYCGOYSQSWQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 363.53, ALogP 2.52, HBA 5, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): O=C(NCC12CC3CC(C1)CC(CNC(=O)c1ccc(Cl)cc1Cl)(C3)C2)c1ccc(Cl)cc1Cl
InChIKey: GHVXOMCIFQWRDY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor (unknown origin)
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 540.32, ALogP 7.05, HBA 2, HBD 2, PSA 58.2, QED 0.41
Compound (SMILES): O=C1CSCN1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SUIWRRCXSBMAQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 387.47, ALogP 3.14, HBA 4, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): CSc1cccc(N2CCN(CCCCN3C(=O)CSC3(C)C)CC2)c1
InChIKey: PGGVCCGESXXUMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 393.62, ALogP 3.62, HBA 5, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): O=C1N(CCCCN2CCN(c3nsc4ccccc34)CC2)CSC12CCCCC2
InChIKey: FDCGBFBTTMQKRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.67, ALogP 4.43, HBA 6, HBD 0, PSA 39.68, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: SBXVXUCQXQAMRZ-XFCANUNOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 739.92, ALogP 3.69, HBA 8, HBD 6, PSA 196.23, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: LGPMJPUQRGVCNV-XFCANUNOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 769.95, ALogP 2.78, HBA 10, HBD 6, PSA 214.05, QED 0.03
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)cc1
InChIKey: VTVNNUOEZURCAS-RWSKJCERSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 746.92, ALogP 2.28, HBA 9, HBD 6, PSA 227.83, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](CO)C(N)=O)C(C)C
InChIKey: VAKAKBSVAGSNTP-UHTVJTLDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]NLT from Opioid receptor delta 1 of adult male mouse brain.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 798.9, ALogP -2.3, HBA 11, HBD 11, PSA 321.47, QED 0.06
Compound (SMILES): Fc1cccc2c1CC1(CC2)CN=CN1
InChIKey: HLTXXGYZKSNOBQ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Binding affinity towards Alpha-2B adrenergic receptor in neonatal rat lung using [3H]-RX-821002 as radioligand
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 204.25, ALogP 1.68, HBA 2, HBD 1, PSA 24.39, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: VOSZMHUDIZCKMU-OIFRRMEBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 745.95, ALogP 3.75, HBA 9, HBD 6, PSA 196.23, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: YIFNBZPGRUKKJO-XFCANUNOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 739.92, ALogP 3.69, HBA 8, HBD 6, PSA 196.23, QED 0.03
Compound (SMILES): COc1ccc2cccc3c2c1CCC3CNC(C)=O
InChIKey: ZXFQVANTAXUIKB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 269.34, ALogP 3.01, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C(O)CCCCO/N=C(/c1cccc(C(F)(F)F)c1)c1cnccn1
InChIKey: KNSWOXORMWQLOT-KQWNVCNZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 367.33, ALogP 3.52, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): O=C(O)CCCCO/N=C(\c1cncnc1)c1cccc(C(F)(F)F)c1
InChIKey: GSKDOLRDUIVNHN-KQWNVCNZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 367.33, ALogP 3.52, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): CCCC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: QIOPRZCPPYEELJ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 542.26, ALogP 5.17, HBA 5, HBD 1, PSA 75.94, QED 0.43
Compound (SMILES): O=S1(=O)N(Cc2cccc(CCO)c2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1cccc(CCO)c1
InChIKey: HOSLSXONLCDFQY-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 662.81, ALogP 2.94, HBA 8, HBD 4, PSA 140, QED 0.16
Compound (SMILES): O=S1(=O)N(Cc2ccc(CO)cc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: AWUYZKRFZVNVEM-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease expressed in Escherichia coli
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 634.75, ALogP 2.85, HBA 8, HBD 4, PSA 140, QED 0.19
Compound (SMILES): COc1ccc2cccc3c2c1CCC3CNC(=O)C1CC1
InChIKey: KZPDJVRYOBEHRD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 295.38, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): O=C(O)CCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1ncccn1
InChIKey: RBTCWRUHFHXFEA-HZHRSRAPSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.33, ALogP 3.52, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): NC1(C(=O)O)CCC1
InChIKey: FVTVMQPGKVHSEY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 115.13, ALogP -0.05, HBA 2, HBD 2, PSA 63.32, QED 0.5
Compound (SMILES): COc1ccc2cccc3c2c1CCC3CCNC(C)=O
InChIKey: KXIWOQHJKDNZCL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 283.37, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CCCC(=O)NCC1CCc2cccc3cccc1c23
InChIKey: MSGYKVUEGKWXNK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 267.37, ALogP 3.79, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1O
InChIKey: NLTUCYMLOPLUHL-KQYNXXCUSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Evaluated for agonist activity against phospholipase C coupled recombinant human P2Y purinoceptor 2 (P2Y2)
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 523.25, ALogP -1.51, HBA 14, HBD 7, PSA 262.06, QED 0.19
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: PGAVKCOVUIYSFO-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Evaluated for agonist activity against phospholipase C coupled recombinant human P2Y purinoceptor 2 (P2Y2)
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 484.14, ALogP -2.5, HBA 12, HBD 7, PSA 264.37, QED 0.19
Compound (SMILES): COc1cccc2c1CC1(CC2)CN=CN1
InChIKey: ZZZDJNQQTGBTNX-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Binding affinity towards Alpha-2B adrenergic receptor in neonatal rat lung using [3H]-RX-821002 as radioligand
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 216.28, ALogP 1.55, HBA 3, HBD 1, PSA 33.62, QED 0.77
Compound (SMILES): O=S1(=O)N(Cc2ccccc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccccc1
InChIKey: CAGHBXQSDLNCES-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 574.7, ALogP 3.87, HBA 6, HBD 2, PSA 99.54, QED 0.3
Compound (SMILES): C=CCSc1sc(C(=O)OCC)c2c1C(=O)CCC2
InChIKey: XJLCKTFJOYQKEL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membrane.
Measurement: Ki = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 296.41, ALogP 3.72, HBA 5, HBD 0, PSA 43.37, QED 0.47
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c2c1CCCC2=O
InChIKey: CMDNLAPAEVHOQL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membrane.
Measurement: Ki = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 298.43, ALogP 3.94, HBA 5, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): O=C([O-])CCc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: DVIXCNGMNHXCLF-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contraction of rat aorta
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 393.89, ALogP 3.05, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4cnc(C)cc34)c2Cl)cc1
InChIKey: SWNLCVZTMQTWIU-NTEUORMPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK (1.2 nM) to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.5, ALogP 5.58, HBA 5, HBD 2, PSA 100.63, QED 0.25
Compound (SMILES): N[C@H]1C(=O)N(O)C[C@H]1O
InChIKey: VGRRTBHWJUGFGT-PWNYCUMCSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was evaluated for in vitro inhibition of cortical neuron at NMDA receptor
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 132.12, ALogP -2.09, HBA 4, HBD 3, PSA 86.79, QED 0.33
Compound (SMILES): N[C@@H]1CCN(O)C1=O
InChIKey: HCKUBNLZMKAEIN-GSVOUGTGSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine binding to rat cortical membranes
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 116.12, ALogP -1.06, HBA 3, HBD 2, PSA 66.56, QED 0.4
Compound (SMILES): CCCC(=O)NCC1CCc2c(OC)ccc3cccc1c23
InChIKey: SMRKRRHFONITLX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 4.07 nM (pChEMBL 8.390000343322754)
Descriptors: MW 297.4, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CCCCCC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: GQHVTRSSDHNDMU-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 570.31, ALogP 5.95, HBA 5, HBD 1, PSA 75.94, QED 0.31
Compound (SMILES): O=C(O)CCCCO/N=C(/c1cncnc1)c1cccc(C(F)(F)F)c1
InChIKey: GSKDOLRDUIVNHN-XQNSMLJCSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 367.33, ALogP 3.52, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): O=C(O)CCCCO/N=C(/c1cccc(C(F)(F)F)c1)c1ccncn1
InChIKey: GIMOAGBJOBZXRF-KQWNVCNZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.33, ALogP 3.52, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): CC(=O)NCC1CCc2cccc3cccc1c23
InChIKey: YEJNNHSHBRFGLW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 239.32, ALogP 3.01, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=C(O)CCCCCO/N=C(\c1ccccc1)c1ccncn1
InChIKey: SGRLAPQXGWRRMC-LVZFUZTISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 2.89, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): O=C(NC(C1CC1)C1CC1)OCCCc1c[nH]cn1
InChIKey: JSBRDBGYQNHTTK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: The compound was evaluated for pKi at Histamine H3 receptor of rat cerebral cortex synaptosomes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 263.34, ALogP 2.26, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): C/C=C\c1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: FDUTVICQIUOONG-ARJAWSKDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to the norepinephrine transporter in rat midbrain.
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 285.39, ALogP 3.12, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): C/C=C\c1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: DCMSQGZJUOFZNO-PLNGDYQASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to the norepinephrine transporter in rat midbrain.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.41, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCCCC1
InChIKey: PZKHOISBMZGAFR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for its binding affinity against Opioid receptor mu 1 subtype in guinea pig brain (minus cerebellum) using [3H]-DAGO as radioligand.
Measurement: Ki = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): C/C=C/c1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: FDUTVICQIUOONG-ONEGZZNKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to the norepinephrine transporter in rat midbrain.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 285.39, ALogP 3.12, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): C=C(C)c1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: MJWJZYIEKUODDB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to the norepinephrine transporter in rat midbrain.
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 299.41, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UEOONTWSLSXFNF-LQSFIQEVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards mouse Opioid receptor delta 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]-DPDGE as radioligand
Measurement: Ki = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 1331.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AZBFJRKVMWGATI-MDGGNSRKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards mouse Opioid receptor delta 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]-DPDGE as radioligand
Measurement: Ki = 6.57 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1319.59
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCCC1
InChIKey: GHCCBWMZKJQGLS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for its binding affinity against Opioid receptor kappa 1 subtype in guinea pig brain (minus cerebellum). using [3H]U-69593 as radioligand.
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN(C)CC1CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: PROCBUWEYFCOPD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa 1 agonist potency in vitro using rabbit vas deferens(LVD) preparation
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 329.27, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): C=Cc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: WZTGKIRRMQSWDD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to the norepinephrine transporter in rat midbrain.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 285.39, ALogP 3.07, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COC(=O)C1C(c2ccc(C(C)C)cc2)CC2CCC1N2C
InChIKey: LYCULYABSZPOPO-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to the norepinephrine transporter in rat midbrain.
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 301.43, ALogP 3.55, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: JHKFTIBAMCJBQD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to the norepinephrine transporter in rat midbrain.
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 301.43, ALogP 3.38, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCN(Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F)CC1CC1
InChIKey: XRSROGZJPUWHNX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Effective concentration against Corticotropin releasing factor receptor 2 in IMR-32 cells
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 472.79, ALogP 7.49, HBA 4, HBD 1, PSA 28.16, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@]1(NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OFTCNSAONABMAO-UDZIJMSCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards mouse Opioid receptor delta 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]-DPDGE as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1345.62
Compound (SMILES): O=C(NC(c1ccccc1)C1CCCCC1)OCCCc1c[nH]cn1
InChIKey: HRBGUFPRCCRUJW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Receptor profile was evaluated at Histamine H3 receptor of guinea pig ileum
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 341.46, ALogP 4.39, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1
InChIKey: QIHLUZAFSSMXHQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.45, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CC(=O)O)C2
InChIKey: XKVDTEPESVJNPJ-NGXZDTIWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from oxytocin receptor in human uterus tissue
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 459.61, ALogP 3.41, HBA 4, HBD 2, PSA 94.91, QED 0.7
Compound (SMILES): CC(NC(=O)OCCCN1CCCCC1)C(C)(C)C
InChIKey: XVGMGKWQCWDNSG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Receptor profile was evaluated at Histamine H1 receptor of guinea pig ileum
Measurement: Kd = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.42, ALogP 3.02, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CC(C)(C)CCOCCCN1CCCCC1
InChIKey: ZTYVJNYCCVFJGR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Receptor profile was evaluated at Histamine H3 receptor of guinea pig ileum
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 227.39, ALogP 3.32, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1c[nH]cn1)C2
InChIKey: VQAVBHLGXVZOKM-RASJMTDNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Tested against rat uterine OT receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 510.7, ALogP 3.57, HBA 4, HBD 2, PSA 95.16, QED 0.62
Compound (SMILES): COc1ccccc1CN1CCC(C2CCN(C(=O)CCCCCCC(=O)N3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1
InChIKey: UWKMFEOQWPCWLU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity for human M3 cloned muscarinic receptor subtype expressed in CHO-K1 cells
Measurement: Ki = 97.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 715.04, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.18
Compound (SMILES): COc1ccccc1CC(=N)N1C[C@@H]2C(=O)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1
InChIKey: VWBOQFANCXZMAU-LOSJGSFVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 438.57, ALogP 5.11, HBA 3, HBD 1, PSA 53.39, QED 0.44
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)NC1CN3CCC1CC3)C2
InChIKey: RRGFYPFFXNYKFX-MBCNDWFISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 554.8, ALogP 3.88, HBA 4, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)cc1
InChIKey: VLGYXUZBVKQWQO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 355.4, ALogP 4.56, HBA 4, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)C2CC2)s1
InChIKey: CQZZCFVTEOJWAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck kinase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 335.82, ALogP 3.71, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC(CC(C)(C)C)OCCCc1c[nH]cn1
InChIKey: QCUVIXVQNBEYQL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Receptor profile was evaluated at Histamine H1 receptor of guinea pig ileum
Measurement: Kd = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 224.35, ALogP 3.18, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): CC(C)(C)CCCCOCCCc1c[nH]cn1
InChIKey: QOSSHUXFHGORCD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Receptor profile was evaluated at Histamine H1 receptor of guinea pig ileum
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 238.37, ALogP 3.58, HBA 2, HBD 1, PSA 37.91, QED 0.7
Compound (SMILES): CC(C)(C)CCCOCCCc1c[nH]cn1
InChIKey: VGUGROYMNGSBSD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Receptor profile was evaluated at Histamine H1 receptor of guinea pig ileum
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 224.35, ALogP 3.19, HBA 2, HBD 1, PSA 37.91, QED 0.72