lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCC(C)N1CCCCCN1C(=O)C(c2cccc(CN)c2)Oc2ccccc21
InChIKey: ULSZLAGIIKREDZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 435.61, ALogP 5.05, HBA 4, HBD 1, PSA 58.8, QED 0.59
Compound (SMILES): CC(C)N(CCCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21)C(C)C
InChIKey: IMYQMGQWJNWTLF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 436.6, ALogP 4.73, HBA 4, HBD 2, PSA 82.65, QED 0.32
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(C)C)cc1
InChIKey: SCEHLKHQOXLRJB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity for angiotensin II AT2 receptor in rat midbrain
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 490.63, ALogP 4.79, HBA 6, HBD 1, PSA 93.95, QED 0.4
Compound (SMILES): O=C1c2ccc(F)cc2C(=O)N1CCCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: XPSGDPNMACULHA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin reuptake sites in rat frontal cortex membranes by [3H]paroxetine displacement.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 449.5, ALogP 5, HBA 3, HBD 1, PSA 56.41, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COCc3cccc(C)n3)c2Cl)cc1
InChIKey: ZMLXJDYPBYYZKW-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 555.46, ALogP 4.57, HBA 5, HBD 2, PSA 100.63, QED 0.36
Compound (SMILES): C=CCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: PXKQSVFWOVRXDG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 271.43, ALogP 4.84, HBA 2, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)c(C)c1
InChIKey: MRRGKBBDXLJMCV-HXUWFJFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity of compound (10 uM) towards WT receptor variant (mutant C-C chemokine receptor type 2) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 433.47, ALogP 3.44, HBA 3, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3)C(=O)O
InChIKey: OPMKMCOJTGUVGA-IRECNROUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The opioid receptor affinity(Ki) was evaluated by competition with 9 (Opioid receptor kappa 1) on guinea pig brain membranes
Measurement: Ki = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 573.6, ALogP 2.23, HBA 7, HBD 6, PSA 172.42, QED 0.25
Compound (SMILES): NCCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: DVRSRASKPMXITA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 288.46, ALogP 4, HBA 3, HBD 2, PSA 38.05, QED 0.82
Compound (SMILES): CN(C)Cc1cc2c(cc1OC(=O)Nc1ccccc1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: CBXFNMRCSJBKBI-GGAORHGYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human plasma butyrylcholinesterase.
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 394.52, ALogP 3.73, HBA 5, HBD 1, PSA 48.05, QED 0.86
Compound (SMILES): CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(F)(F)C(F)(F)F
InChIKey: QZNALCLAYUARIR-ZHOIUTETSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 446.46, ALogP 7.24, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): O=C(O)CNC(=O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3
InChIKey: WOEJGSIUPIRJEQ-PPIWYSOJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The opioid receptor affinity(Ki) was evaluated by competition with 9 (Opioid receptor kappa 1) on guinea pig brain membranes
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 515.57, ALogP 2.39, HBA 6, HBD 5, PSA 135.12, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3)C(=O)O
InChIKey: SIUVQQDAATZZEL-YFMZUUBZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The opioid receptor affinity(Ki) was evaluated by competition with 9 (Opioid receptor kappa 1) on guinea pig brain membranes
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 614.7, ALogP 2.02, HBA 7, HBD 8, PSA 197.02, QED 0.1
Compound (SMILES): O=C1c2cccc(F)c2C(=O)N1CCCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: ISWUHEUWAVWBQS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin reuptake sites in rat frontal cortex membranes by [3H]paroxetine displacement.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 449.5, ALogP 5, HBA 3, HBD 1, PSA 56.41, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCCCCN1CC=C(c3c[nH]c4ccccc34)CC1)C2=O
InChIKey: MOJPVHLAGWNFCV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin reuptake sites in rat frontal cortex membranes by [3H]paroxetine displacement.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.55, ALogP 5.03, HBA 3, HBD 1, PSA 56.41, QED 0.42
Compound (SMILES): Cc1cccc2c1C(=O)N(CCCCCN1CC=C(c3c[nH]c4ccccc34)CC1)C2=O
InChIKey: XRYOHUILNZTLBQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin reuptake sites in rat frontal cortex membranes by [3H]paroxetine displacement.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 427.55, ALogP 5.03, HBA 3, HBD 1, PSA 56.41, QED 0.42
Compound (SMILES): CCCN(CCC)C1(c2cc3ccccc3s2)CCCCC1
InChIKey: QUUZTLVOWZZZSZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 315.53, ALogP 6.18, HBA 2, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCCN(CC)C1(c2cc3ccccc3s2)CCCCC1
InChIKey: IMEPHTDHCZKKGT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 301.5, ALogP 5.79, HBA 2, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): COC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: NOFICVMLKCZZHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-R Tyrosine kinase (TK)
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 289.29, ALogP 2.2, HBA 6, HBD 4, PSA 99.02, QED 0.51
Compound (SMILES): Cc1cc(C)c(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c(C)c1
InChIKey: HBELXDSVRMNXTN-GGAORHGYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human plasma butyrylcholinesterase.
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 379.5, ALogP 4.59, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: JGAGHIIOCADQOV-CTNGQTDRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human plasma butyrylcholinesterase.
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 351.45, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(-c2ccccc2)c1OCC(F)F
InChIKey: BAIGWCRSVOZJCQ-SPIHLYAOSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 426.5, ALogP 7.11, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): O=C(O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3
InChIKey: CSUXYXHTJTUDSO-UIHGGPOCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The opioid receptor affinity(Ki) was evaluated by competition with 9 (Opioid receptor kappa 1) on guinea pig brain membranes
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 458.51, ALogP 3.27, HBA 5, HBD 4, PSA 106.02, QED 0.48
Compound (SMILES): O=C1NCCN1C1(c2cc3ccccc3s2)CCCCC1
InChIKey: TXGVKKIDVAHEDJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 1744 nM (pChEMBL 5.760000228881836)
Descriptors: MW 300.43, ALogP 4.09, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Cc1cc2c(cc1OC(=O)Nc1ccccc1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: XXRVJIACNHMGJG-CTNGQTDRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human plasma butyrylcholinesterase.
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.45, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): CNC(=O)Oc1cc2c(cc1C)N(C)[C@H]1N(C)CC[C@@]21C
InChIKey: LWKZVVXKVJQNHR-ZBFHGGJFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human plasma butyrylcholinesterase.
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 289.38, ALogP 2.08, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CCCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
InChIKey: UXAOHICPAFHSTJ-HYFQCHPWSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 460.48, ALogP 7.63, HBA 2, HBD 1, PSA 46.53, QED 0.17
Compound (SMILES): COc1nc2c(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(C)=O)nc4)c3C)cccc2n1C
InChIKey: JBCIXCINGMZKOY-NTCAYCPXSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 570.65, ALogP 3.92, HBA 8, HBD 2, PSA 127.68, QED 0.28
Compound (SMILES): COc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)cccc2n1C
InChIKey: AZGZSEGUTUYBMW-LFIBNONCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 624.53, ALogP 4.96, HBA 7, HBD 1, PSA 106, QED 0.25
Compound (SMILES): CCCN(CCC)C1CCc2cc(CCc3ccc(OC)cc3)ccc2C1
InChIKey: OUVWNMTXUYBAHT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.56, ALogP 5.46, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CCCN(CCC)C1CCc2cc(CCc3ccccc3)ccc2C1
InChIKey: HCNYNWZHRZQZAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 335.54, ALogP 5.45, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CCCN(CCC)C1CCc2cc(CCc3ccc(/C(C)=N\O)cc3)ccc2C1
InChIKey: GFAFSCXGLIXHFV-OOAXWGSJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.59, ALogP 5.65, HBA 3, HBD 1, PSA 35.83, QED 0.34
Compound (SMILES): Cc1cc(C)cc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c1
InChIKey: MMFNDUBHUKJLAW-IRLDBZIGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human plasma butyrylcholinesterase.
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.48, ALogP 4.28, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1C
InChIKey: ZNMNCVVGCVWVBQ-IRLDBZIGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human plasma butyrylcholinesterase.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 365.48, ALogP 4.28, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1
InChIKey: NKJRRVBTMYRXRB-GGAORHGYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human plasma butyrylcholinesterase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 379.5, ALogP 4.79, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(F)cc3c2C)c(S(C)(=O)=O)c1
InChIKey: HQGLOZAWIWWMET-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity against bovin chymotrypsin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.53, ALogP 3.34, HBA 7, HBD 1, PSA 106.61, QED 0.59
Compound (SMILES): CNCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: BYHRVWUKCOPJNF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 288.46, ALogP 3.87, HBA 3, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)C(F)(F)F
InChIKey: KRPOBUBNNHJTKL-OVFSYLBISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human Elastase for more active diasteriomer
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 641.71, ALogP 2.34, HBA 7, HBD 3, PSA 144.99, QED 0.34
Compound (SMILES): CCCCN(CCCC)C1(c2cc3ccccc3s2)CCCCC1
InChIKey: FYLDYQIIWMXKFP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 343.58, ALogP 6.96, HBA 2, HBD 0, PSA 3.24, QED 0.5
Compound (SMILES): CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
InChIKey: CBZASUFZCYJPCI-ZHOIUTETSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 446.46, ALogP 7.24, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
InChIKey: IXJIVOFEKLAPRC-GNFXPBCZSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 432.43, ALogP 6.85, HBA 2, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): CCN(CC)C1(c2cc3ccccc3s2)CCCCC1
InChIKey: WKRWVJXELQORRD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 287.47, ALogP 5.4, HBA 2, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCCCN(C)C1(c2cc3ccccc3s2)CCCCC1
InChIKey: CDEWSOYXGXDKRP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 301.5, ALogP 5.79, HBA 2, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c(C)c1
InChIKey: RQHQYLYBYIHRCT-IRLDBZIGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human plasma butyrylcholinesterase.
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 365.48, ALogP 4.28, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccc(F)cc2)cc(C(C)C)c1OCC(F)F
InChIKey: JMSNTCCDXKQCFG-QIBCAMHUSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 444.49, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): NCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: BEWCXECPBGFBQL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 274.43, ALogP 3.61, HBA 3, HBD 2, PSA 38.05, QED 0.89
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cc(CS(=O)(=O)c3ccc(I)cc3)ccc2C1
InChIKey: IZZMBWJXQOJUHH-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.47, ALogP 5.24, HBA 3, HBD 0, PSA 37.38, QED 0.46
Compound (SMILES): CCCN(CCC)C1CCc2cc(CSc3ccc(OC)cc3)ccc2C1
InChIKey: ZFEFDWZMIMRBOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.6, ALogP 5.97, HBA 3, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): O=C1c2ccc(F)cc2C(=O)N1CCCCCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: FVDZPUYRYDLOSF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin reuptake sites in rat frontal cortex membranes by [3H]paroxetine displacement.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.51, ALogP 4.86, HBA 3, HBD 1, PSA 56.41, QED 0.43
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)c1nccc2ccccc12
InChIKey: QXMOZKBLCRFIAZ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 426.52, ALogP 1.98, HBA 5, HBD 3, PSA 117.26, QED 0.5
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)c1ccc2ccccc2n1
InChIKey: OWSUSRRECBEBIZ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.52, ALogP 1.98, HBA 5, HBD 3, PSA 117.26, QED 0.5
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FMQURVHYTBGYSQ-UHFFFAOYSA-H
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 2 (P2X2) at 10 uM
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1031
Compound (SMILES): COc1ccc(-c2cnc(N3Cc4c(nc5ccccc5c4O)C3c3ccc4c(c3)CCO4)nc2)cc1
InChIKey: MVMQGWXVSBNFLB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 488.55, ALogP 5.45, HBA 7, HBD 1, PSA 80.6, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(I)cc2)no1
InChIKey: PKVBLMYLERPGLI-DJJJIMSYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 614.33, ALogP 2.66, HBA 7, HBD 4, PSA 163.88, QED 0.2
Compound (SMILES): O=S(=O)([O-])c1cc(N=C=S)ccc1/C=C/c1ccc(N=C=S)cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIKey: GEPAYBXVXXBSKP-SEPHDYHBSA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) assessed as reduction in novel 58/33-dsDNA formation incubated for 1 hr by electrophoresis based DNA strand exchange assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 454.53, ALogP 3.82, HBA 8, HBD 2, PSA 133.46, QED 0.29
Compound (SMILES): CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: PAEBIVWUMLRPSK-IDTAVKCVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human platelet P2Y12 receptor assessed as inhibition of ADP-mediated decrease in intra-platelet phosphorylated VASP by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 776.37, ALogP 2.85, HBA 15, HBD 7, PSA 255.91, QED 0.05
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Cl)n3)cc2S(=O)(=O)[O-])c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: MBOSUCSWTKOBGG-UHFFFAOYSA-L
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: The compound was evaluated for antagonist activity against P2X purinoceptor 1 (P2X1) like receptor from rat vas deferens
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 637.44, ALogP 3.52, HBA 12, HBD 5, PSA 231.63, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(Cl)cc2)no1
InChIKey: ZPQPAIMZJIHQMX-DJJJIMSYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 522.88, ALogP 2.71, HBA 7, HBD 4, PSA 163.88, QED 0.29
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)N1CCOCC1
InChIKey: FLFBCKMXGDATMM-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 384.48, ALogP 0.04, HBA 5, HBD 3, PSA 116.84, QED 0.49
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)c1cnccn1
InChIKey: HDJUEANOIWSJBJ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 377.45, ALogP 0.22, HBA 6, HBD 3, PSA 130.15, QED 0.5
Compound (SMILES): CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: PLVWMBFPIAQRHK-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.58, ALogP 2.89, HBA 6, HBD 3, PSA 126.49, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC([N+](=O)[O-])C=C3[N+](=O)[O-]
InChIKey: TXMXHIVKIUHZFM-YKWNPASPSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at human P2X1R transfected in CHO-K1 cells preincubated for 30 mins followed by alpha,beta-meATP addition by luminescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 718.27, ALogP -0.89, HBA 20, HBD 5, PSA 386.55, QED 0.11
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-QZQOTICOSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccccc1
InChIKey: PMPMASVQVLNSMI-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 511.62, ALogP 3.03, HBA 6, HBD 4, PSA 133.83, QED 0.29
Compound (SMILES): CCCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: VQNGZSCTEVDVAL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 287.47, ALogP 5.45, HBA 2, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: PADRKBFCCOWJKU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 245.39, ALogP 4.28, HBA 2, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CCCNCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: LERGQFAABXNVDV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of collagen-induced platelet aggregation
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 505.49, ALogP 5.15, HBA 6, HBD 2, PSA 71.84, QED 0.31
Compound (SMILES): O=C1c2c(O)cccc2C(=Cc2ccc(O)c(O)c2)c2cccc(O)c21
InChIKey: HAOIGARVPBUDHU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for the inhibition of lipid peroxidation in bovine brain phospholipid liposomes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.34, ALogP 3.64, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2cccc(Cl)c2)no1
InChIKey: HTWNQOJKTHDFKD-DJJJIMSYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 522.88, ALogP 2.71, HBA 7, HBD 4, PSA 163.88, QED 0.29
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: CCPLITQNIFLYQB-XLPZGREQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition concentration required against wild type strain P2Y1 receptor expressed in COS-7 cells is determined using [3H]-MRS2279 as radioligand
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.23, ALogP -0.26, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): COC(=O)c1cc(NCc2ccccc2O)ccc1O
InChIKey: GIAGGFBJOMQPDM-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 273.29, ALogP 2.5, HBA 5, HBD 3, PSA 78.79, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(I)c(Br)c2)no1
InChIKey: SNNBVQCDFCRWJX-BUXKBTBVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 693.23, ALogP 3.42, HBA 7, HBD 4, PSA 163.88, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(I)c(Cl)c2)no1
InChIKey: HHPAPZPVHPJYFW-BUXKBTBVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 648.78, ALogP 3.31, HBA 7, HBD 4, PSA 163.88, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(Cl)c(Br)c2)no1
InChIKey: OGLXRPDNTVQARA-BUXKBTBVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 601.78, ALogP 3.47, HBA 7, HBD 4, PSA 163.88, QED 0.25
Compound (SMILES): NCCc1cc(O)c(O)cc1O
InChIKey: DIVDFFZHCJEHGG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Evaluated for the Competitive inhibition of uptake of dopamine transporter
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 169.18, ALogP 0.3, HBA 4, HBD 4, PSA 86.71, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(Br)c(Br)c2)no1
InChIKey: NSKPEPQEMBPVKD-BUXKBTBVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 646.23, ALogP 3.58, HBA 7, HBD 4, PSA 163.88, QED 0.24
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cc(CS(=O)(=O)c3ccc(OC)cc3)ccc2C1
InChIKey: HUXFXXWYIRBVJR-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.6, ALogP 4.65, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): CCCOc1c(C2=C(/C=C/C(C)=C/C(=O)O)CCC2)cc(C(C)C)cc1C(C)C
InChIKey: AEXZEXFZLVOUCR-OTIKAVQOSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49743
Assay: Binding affinity for Retinoic acid receptor RXR-beta was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 396.57, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc3ccccc3c2)no1
InChIKey: UFTIYCGIXVQLSR-GOTSBHOMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 554.5, ALogP 2.18, HBA 8, HBD 5, PSA 184.11, QED 0.17
Compound (SMILES): CCc1cc(-c2ccsc2/C=C/C(C)=C/C(=O)O)c(OCC(F)F)c(C(C)(C)C)c1
InChIKey: SXJBYONOKQVXIJ-XHBXSBNISA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49743
Assay: Binding affinity for Retinoic acid receptor RXR-beta was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 434.55, ALogP 6.96, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(NCC(O)c3ccccc3)nc21
InChIKey: UHNMGPMUDCVDGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 402.5, ALogP 4.16, HBA 7, HBD 3, PSA 87.89, QED 0.41
Compound (SMILES): O=C(O)c1cc(NCc2ccccc2O)ccc1O
InChIKey: WSUKEAJMTLBGAN-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 259.26, ALogP 2.41, HBA 4, HBD 4, PSA 89.79, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(C)cc2)no1
InChIKey: ZFIMFIDALKQRDO-YWZLYKJASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 502.46, ALogP 2.36, HBA 7, HBD 4, PSA 163.88, QED 0.3
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)c1ccco1
InChIKey: LPIGFPBIPKWMAQ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 365.43, ALogP 1.02, HBA 5, HBD 3, PSA 117.51, QED 0.54
Compound (SMILES): CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
InChIKey: GPBVKHGLFLZPRW-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 518.66, ALogP 2.02, HBA 7, HBD 3, PSA 126.07, QED 0.24
Compound (SMILES): CC(N)Cc1cc(O)c(O)cc1N
InChIKey: PATKONGWKTXWGG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Evaluated for the Competitive inhibition of uptake of dopamine transporter
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 182.22, ALogP 0.57, HBA 4, HBD 4, PSA 92.5, QED 0.31
Compound (SMILES): CC(N)Cc1cc(N)c(O)cc1O
InChIKey: PSMUOMKJPAJKEZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Evaluated for the Competitive inhibition of uptake of dopamine transporter
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 182.22, ALogP 0.57, HBA 4, HBD 4, PSA 92.5, QED 0.31
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC
InChIKey: VPUYRFKIVDMDKL-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 391.47, ALogP 1.54, HBA 5, HBD 3, PSA 113.6, QED 0.52
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(C(F)(F)F)c1
InChIKey: VQYAUQQZKIBVFS-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 627.66, ALogP 4.49, HBA 6, HBD 4, PSA 133.83, QED 0.19
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: IAIIFNKYOCEUDZ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 649.61, ALogP 4.17, HBA 6, HBD 4, PSA 133.83, QED 0.09
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(N(C)C)cc1
InChIKey: BOYYJGURIUGTOY-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 602.73, ALogP 3.54, HBA 7, HBD 4, PSA 137.07, QED 0.2
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1ccccc1
InChIKey: ZTHSETGUYKRPPC-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 559.66, ALogP 3.47, HBA 6, HBD 4, PSA 133.83, QED 0.22
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O
InChIKey: APFANXIWFMCXJQ-OZOLYBCPSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49743
Assay: Binding affinity for Retinoic acid receptor RXR-beta was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 430.59, ALogP 7.44, HBA 3, HBD 1, PSA 46.53, QED 0.24
Compound (SMILES): O=C1c2c(O)cccc2C(C(=O)Cc2ccc(O)c(O)c2)c2cccc(O)c21
InChIKey: WLJMSLDCWDONHA-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for the inhibition of lipid peroxidation in bovine brain phospholipid liposomes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.36, ALogP 3, HBA 6, HBD 4, PSA 115.06, QED 0.52
Compound (SMILES): O=C1c2c(O)cccc2C(C(=O)Cc2cc(O)c(O)c(O)c2)c2cccc(O)c21
InChIKey: HYUVUMMAOVZCFV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for the inhibition of lipid peroxidation in bovine brain phospholipid liposomes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.36, ALogP 2.7, HBA 7, HBD 5, PSA 135.29, QED 0.43
Compound (SMILES): CCc1cc(-c2ccsc2/C=C/C(C)=C/C(=O)O)c(OCCCF)c(C(C)(C)C)c1
InChIKey: CRBSWWGXRMKHJV-PICNROBXSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49743
Assay: Binding affinity for Retinoic acid receptor RXR-beta was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 430.59, ALogP 7.06, HBA 3, HBD 1, PSA 46.53, QED 0.26
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)F)=C\C(=O)O
InChIKey: BWVWYJNVUWUHAQ-XDHFRCMDSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49743
Assay: Binding affinity for Retinoic acid receptor RXR-beta was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 434.55, ALogP 7.35, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CCn1nnc(C2=CCCN(C)C2)n1
InChIKey: RNMOMKCRCIRYCZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: M1 agonist activity estimated by rat superior cervical ganglion depolarization
Measurement: EC50 >= 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 193.25, ALogP 0.41, HBA 5, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)c1cccnc1
InChIKey: IBEAJSQPIKDSAN-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 376.46, ALogP 0.83, HBA 5, HBD 3, PSA 117.26, QED 0.52
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1cccn1C
InChIKey: PJJKGPCXAZFMMA-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 484.6, ALogP 2.49, HBA 6, HBD 3, PSA 118.53, QED 0.38
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1)C(=O)C(=O)NCC(O)c1ccccc1
InChIKey: MRMDMJWTKTVMPI-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 557.69, ALogP 3.66, HBA 5, HBD 4, PSA 124.6, QED 0.23
Compound (SMILES): CC(N)Cc1cc(O)c(N)cc1O
InChIKey: ZGIUXHIVYLIJLG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Evaluated for the Competitive inhibition of uptake of dopamine transporter
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 182.22, ALogP 0.57, HBA 4, HBD 4, PSA 92.5, QED 0.31
Compound (SMILES): NCCc1cc(O)c(O)cc1N
InChIKey: JOMLIKNXFZFNRZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Evaluated for the Competitive inhibition of uptake of dopamine transporter
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 168.2, ALogP 0.18, HBA 4, HBD 4, PSA 92.5, QED 0.29
Compound (SMILES): O=C(NCCCN1CCCCC1)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: OIGDXAKQNTUARS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of collagen-induced platelet aggregation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 531.53, ALogP 5.64, HBA 6, HBD 1, PSA 63.05, QED 0.32
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C
InChIKey: BCRUIWHBJPICOM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 296.78, ALogP 2.85, HBA 5, HBD 0, PSA 51.02, QED 0.8
Compound (SMILES): Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIKey: RRETZLLHOMHNNB-UHFFFAOYSA-M
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Dissociative constant at P2Y purinoceptor 1 (P2Y1) from guinea pig taenia coli
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 3, PSA 126.56, QED 0.33
Compound (SMILES): CC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCC(F)(F)F)CCC1)=C\C(=O)O
InChIKey: RVXMOCIUWSHBTG-BSDMPFPKSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49743
Assay: Binding affinity for Retinoic acid receptor RXR-beta was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 436.51, ALogP 7.4, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CCCCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: IJWYETULEOLNIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 382.51, ALogP 3.98, HBA 7, HBD 3, PSA 87.89, QED 0.49
Compound (SMILES): COc1ccc(-c2nc(SC)n(C(=O)N(C)C)n2)cc1
InChIKey: RMOMJDZNOXKMFY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 292.36, ALogP 2.21, HBA 6, HBD 0, PSA 60.25, QED 0.81
Compound (SMILES): CCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)c1ccccc1
InChIKey: ZXFMPWBMCUITTN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.99, ALogP 6.38, HBA 5, HBD 0, PSA 51.02, QED 0.31
Compound (SMILES): CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1)c1ccccc1
InChIKey: OZDKPVJHMBQMMC-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 398.92, ALogP 5.21, HBA 5, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1ccnc1
InChIKey: LKJAJQNXOPUHBI-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 485.59, ALogP 2.19, HBA 7, HBD 3, PSA 131.42, QED 0.28
Compound (SMILES): C=CCn1ncc(C2CCCNC2)n1
InChIKey: WUDWCZHMLGCBCZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: M1 agonist activity estimated by rat superior cervical ganglion depolarization
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 192.27, ALogP 0.93, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: VRIJNWCRRYVMEO-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 465.59, ALogP 2.95, HBA 4, HBD 3, PSA 104.37, QED 0.42
Compound (SMILES): CC(/C=C/c1ccccc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)F)=C\C(=O)O
InChIKey: CYIQJMUSSBGDPA-RJXLRZCOSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49743
Assay: Binding affinity for Retinoic acid receptor RXR-beta was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 428.52, ALogP 7.29, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCC(F)F)CCC1)=C\C(=O)O
InChIKey: ASAHJGAFFOJUCI-BSDMPFPKSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49743
Assay: Binding affinity for Retinoic acid receptor RXR-beta was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 418.52, ALogP 7.1, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): NCCc1cc(O)c(N)cc1O
InChIKey: RSBNOZFUFIGWRG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Evaluated for the Competitive inhibition of uptake of dopamine transporter
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 168.2, ALogP 0.18, HBA 4, HBD 4, PSA 92.5, QED 0.29
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: NRTRTGUHADDPRO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of collagen-induced platelet aggregation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 519.52, ALogP 5.5, HBA 6, HBD 1, PSA 63.05, QED 0.3