lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2nccc(O)c2-c2nc3ccccc3c3ccnc1c23
InChIKey: QSJNAFJALFWFMT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 299.29, ALogP 3.1, HBA 5, HBD 1, PSA 75.97, QED 0.44
Compound (SMILES): Oc1cc(C2CCNCC2)sn1
InChIKey: WUINUICOEAZPLK-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 184.26, ALogP 1.32, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): COc1cccc2c1N1CCN(C)C[C@@H]1c1ccccc1C2
InChIKey: GZXNMNCAWGIAAW-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: The binding affinity at the Dopamine receptor D3 determined using [3H]spiperone
Measurement: Ki = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.4, ALogP 3.09, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCNC(=O)[C@H]1CCCN1C(=O)c1ccccc1)C(=O)Nc1ccccc1
InChIKey: DTQSORRPTAWCFK-VXMNRCMCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 702.83, ALogP 5.88, HBA 5, HBD 4, PSA 144.91, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)Nc1ccccc1
InChIKey: DTQSORRPTAWCFK-SMXONETASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 702.83, ALogP 5.88, HBA 5, HBD 4, PSA 144.91, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1)C(=O)NCc1cnc(C)nc1N
InChIKey: SRTQIVBOFPIILO-XWLYGYOUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 893.14, ALogP 3.54, HBA 11, HBD 8, PSA 259.1, QED 0.1
Compound (SMILES): C/C(=C\[C@@H](C)Cc1ccccc1)CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O
InChIKey: KOZPGJFIEVANMC-XAVZSHPRSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Compound was tested for in vitro inhibitory activity against Candida albicans 2005E microsomal SQS
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 480.47, ALogP 0.16, HBA 8, HBD 6, PSA 191.05, QED 0.26
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NC3CCCCC3)nc21
InChIKey: SPPVVBKDFLCZFT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 403.31, ALogP 5.05, HBA 5, HBD 1, PSA 59.81, QED 0.67
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNc2ccccn2)=CCc2ccccc21
InChIKey: LTTIHWWYCLBIKC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 393.49, ALogP 3.52, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): COC(=O)CCP(=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: WRARKZOMOGNDCB-VWNXMTODSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 516.58, ALogP 4.24, HBA 5, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): COc1cc(CCCCc2ccccc2)ccc1CCN
InChIKey: OPIZIKOWMQZFRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 283.42, ALogP 3.76, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CS(=O)(=O)CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: HCHGOFLDYWGIJR-PMKJXMQSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 816.03, ALogP 2.84, HBA 12, HBD 6, PSA 248.87, QED 0.11
Compound (SMILES): COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O
InChIKey: ANNNBEZJTNCXHY-NSCUHMNNSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to recombinant N-terminal hexa-histidine tagged TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as quenching of intrinsic tryptophan fluorescence by measuring apparent dissociation constant incubated for 60 mins by fluorescence based analysis
Measurement: Kd = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 258.27, ALogP 2.98, HBA 4, HBD 3, PSA 69.92, QED 0.74
Compound (SMILES): CN(CC#CCN1CCCC1)C(N)=O
InChIKey: NSYYEAWIQXWYBA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Dissociation constant for complex with muscarinic acetylcholine receptor M3 of guinea pig ileum
Measurement: Kd = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 195.27, ALogP 0.1, HBA 2, HBD 1, PSA 49.57, QED 0.64
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C[C@@H]1C
InChIKey: XNUNIHJOMFCFRQ-LIRRHRJNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 387.91, ALogP 3.57, HBA 4, HBD 2, PSA 67.59, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CSCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: NBHPPUJYQFRWKJ-LXWVMJOTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 800.08, ALogP 4.51, HBA 11, HBD 6, PSA 214.73, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: KICXJEMGCUTKSB-UNPUSGQVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 751.97, ALogP 4.21, HBA 10, HBD 6, PSA 214.73, QED 0.12
Compound (SMILES): CC(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)C[C@@H](C)Cc1ccccc1
InChIKey: YSPQYZZRCWDCFH-NJDWVDBESA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Compound was tested for in vitro inhibitory activity against Candida albicans 2005E microsomal SQS
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.48, ALogP 0.24, HBA 8, HBD 6, PSA 191.05, QED 0.27
Compound (SMILES): COc1ccc(-c2ccccc2)cc1CCN
InChIKey: MMNYANAUZJAHNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 227.31, ALogP 2.86, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: IJCHNOXSWVSDOP-IRODVYFGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 753.99, ALogP 4, HBA 10, HBD 7, PSA 217.89, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCC(C(=O)O)CC1)C(=O)NCc1cnc(C)nc1N
InChIKey: STIKABWSDUATPK-YQRBTOPUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 822.02, ALogP 2.34, HBA 10, HBD 8, PSA 258.07, QED 0.1
Compound (SMILES): COc1cc(CCCc2ccccc2)ccc1CCN
InChIKey: BUKRCGJRPKMYNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 269.39, ALogP 3.37, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Oc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)O)C(C)C)cc1
InChIKey: NLDJQPKVAQFJDH-RKIOUCSHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Negative log of the dose of antagonist (compound) that reduces response of a double dose of Angiotensin II receptor, type 1 to that of a single dose, on rabbit aorta
Measurement: Kd = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1276.64
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)O)C(C)C)C(C)C
InChIKey: MTDRKDCLBGEJNQ-ZGDPRPALSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Negative log of the dose of antagonist (compound) that reduces response of a double dose of Angiotensin II receptor, type 1 to that of a single dose, on rabbit aorta
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1038.22
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Oc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)O)C(C)C)cc1
InChIKey: WXGWAOQHVDSCOS-YZFAQSRRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Negative log of the dose of antagonist (compound) that reduces response of a double dose of Angiotensin II receptor, type 1 to that of a single dose, on rabbit aorta
Measurement: Kd = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1226.58
Compound (SMILES): COc1cc(CCCC2CCCCC2)ccc1CCN
InChIKey: LHLIQTFLFFGKTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 275.44, ALogP 4.1, HBA 2, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC=C(C)C
InChIKey: UIVOXNYELUNDQO-QSEAXJEQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 486.65, ALogP 5.06, HBA 5, HBD 1, PSA 79.31, QED 0.39
Compound (SMILES): O=c1c(-c2ccc(O)cc2)nnc2n(Cc3ccccc3)c3ccccc3n12
InChIKey: JYELSORFHCQDSM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 368.4, ALogP 3.47, HBA 6, HBD 1, PSA 72.42, QED 0.53
Compound (SMILES): COc1c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@@H]2C)cc(Br)c2ccccc12
InChIKey: ZLQMLDGHTKCIRQ-AOMKIAJQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 453.38, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCc3ccccc3)nc21
InChIKey: GCVONYYXPDJZOE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.29, ALogP 4.91, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): COc1ccc(C#CCCCc2ccccc2)cc1CCN
InChIKey: HUDCDJZZEMXOSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 293.41, ALogP 3.57, HBA 2, HBD 1, PSA 35.25, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: FKZWZKJTYJYJHQ-BAYAHZKWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Negative log of the dose of antagonist (compound) that reduces response of a double dose of Angiotensin II receptor, type 1 to that of a single dose, on rabbit aorta
Measurement: Kd = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 989.14, ALogP -1.12, HBA 12, HBD 12, PSA 365.75, QED 0.02
Compound (SMILES): O=c1c(-c2ccccc2)nnc2n(Cc3ccccc3)c3ccccc3n12
InChIKey: UPGOQMMSMGYTMO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated cAMP accumulation
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 352.4, ALogP 3.76, HBA 5, HBD 0, PSA 52.19, QED 0.5
Compound (SMILES): COc1c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc(Br)c2ccccc12
InChIKey: ZLQMLDGHTKCIRQ-ZHRRBRCNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 453.38, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CCOC(=O)C1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(=O)N[C@H](C(=O)NCc2cnc(C)nc2N)[C@@H](C)CC)CC1
InChIKey: OJSJJFYMVWKMPG-KUCMJJRQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 850.07, ALogP 2.82, HBA 11, HBD 7, PSA 247.07, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)NCc1cnc(C)nc1N
InChIKey: MTFKYPBHBWGHHE-JPBNRJMQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 779.98, ALogP 1.88, HBA 10, HBD 7, PSA 230, QED 0.11
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc1Cl
InChIKey: DCJWAUUNGWWIFD-KUHUBIRLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: BVPWJMCABCPUQY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 373.88, ALogP 3.33, HBA 4, HBD 2, PSA 67.59, QED 0.79
Compound (SMILES): O=c1c(-c2ccco2)nnc2n(Cc3ccccc3)c3ccccc3n12
InChIKey: LAKWSLSTUWRCOM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated cAMP accumulation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 342.36, ALogP 3.35, HBA 6, HBD 0, PSA 65.33, QED 0.5
Compound (SMILES): CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O
InChIKey: KVLLHLWBPNCVNR-SKCUWOTOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone GH secretagogue (hGHsr) receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 505.62, ALogP 1.71, HBA 6, HBD 2, PSA 117.33, QED 0.54
Compound (SMILES): Oc1cccc2c1CC[C@H]1NCc3ccccc3[C@H]21
InChIKey: ZVYYLBROTSFWHI-NVXWUHKLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for Dopamine receptor D2 was assessed in vitro in rat striatal membranes using [3H]-SCH- 23390 radioligand
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 251.33, ALogP 2.94, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21
InChIKey: TUOSCZDRWRYPRS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 371.44, ALogP 2.83, HBA 8, HBD 1, PSA 97.31, QED 0.65
Compound (SMILES): CCCN(CCC)C1CCc2ccc3c(c2C1)NCC3
InChIKey: OTEIKDZGZUYQLL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of the radioligand [3H]spiperone from D2 receptor
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 272.44, ALogP 3.63, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)C=C(C)C
InChIKey: DLYRZDMZAVNVKX-FMGHJNRGSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 514.71, ALogP 5.7, HBA 5, HBD 1, PSA 79.31, QED 0.34
Compound (SMILES): CCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccccc3)nc21
InChIKey: XZBKAAPFQAVYSN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 411.29, ALogP 5.53, HBA 5, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): Sc1nc2ccccc2s1
InChIKey: YXIWHUQXZSMYRE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 167.26, ALogP 2.59, HBA 3, HBD 1, PSA 12.89, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)O)C(C)C)C(C)C
InChIKey: JEIYIKMMPAZIEJ-VCVDPVTQSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Negative log of the dose of antagonist (compound) that reduces response of a double dose of Angiotensin II receptor, type 1 to that of a single dose, on rabbit aorta
Measurement: Kd = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1096.26
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCn1cccn1
InChIKey: DOMNHAGPHWGKAM-TVZXLZGTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 498.62, ALogP 3.6, HBA 7, HBD 1, PSA 97.13, QED 0.45
Compound (SMILES): Sc1nc2ccccc2o1
InChIKey: FLFWJIBUZQARMD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 151.19, ALogP 2.12, HBA 3, HBD 1, PSA 26.03, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc3ccccc3o2)cc1
InChIKey: OWRFFBWURVTRDI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.31, ALogP 4.03, HBA 5, HBD 0, PSA 69.17, QED 0.41
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIKey: ODJLBQGVINUMMR-HZXDTFASSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 404.5, ALogP 1.9, HBA 6, HBD 3, PSA 104.06, QED 0.48
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCO)nc21
InChIKey: GOWKLVGETIDUTE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 365.22, ALogP 2.71, HBA 6, HBD 2, PSA 80.04, QED 0.74
Compound (SMILES): COc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cn1
InChIKey: NBPINIBREWXSRV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 428.28, ALogP 4.45, HBA 7, HBD 1, PSA 81.93, QED 0.52
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccnc3)nc21
InChIKey: SJHLMHPRVRNIFW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 398.25, ALogP 4.44, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HVYWMOMLDIMFJA-DPAQBDIFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.66, ALogP 7.39, HBA 1, HBD 1, PSA 20.23, QED 0.49
Compound (SMILES): CC(=O)NCSC1OC(C)C(O)C(O)C1O
InChIKey: DSTLKPZPAMHSBO-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-L-fucosidase in bovine epididymis at PH of 6.5; Competitive Inhibition type
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 251.3, ALogP -1.36, HBA 6, HBD 4, PSA 99.02, QED 0.46
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: QMBJSIBWORFWQT-DFXBJWIESA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 404.93, ALogP 4.75, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1OCCCO1
InChIKey: VFGAMOVSTAXQPU-UMTXDNHDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 518.65, ALogP 3.86, HBA 7, HBD 1, PSA 97.77, QED 0.42
Compound (SMILES): C/C=C\C(C)(C)C[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
InChIKey: GRLXMEBTWXGKTK-XNAUMBEWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.68, ALogP 5.31, HBA 5, HBD 1, PSA 79.31, QED 0.37
Compound (SMILES): CCCOC1=Nc2c(ncn2-c2ccccc2)C2=N[C@@H](Cc3ccccc3)CN12
InChIKey: JXRGBAIKUGLKHS-SFHVURJKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor from rat striata
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.47, ALogP 3.97, HBA 6, HBD 0, PSA 55.01, QED 0.67
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1C(=O)CCC1=O
InChIKey: BRSOPSHDSYSPIO-PBDKAQRYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.63, ALogP 2.85, HBA 7, HBD 1, PSA 116.69, QED 0.39
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccccn1
InChIKey: FIVLYOIAUYHSKL-FMGHJNRGSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 509.65, ALogP 4.34, HBA 6, HBD 1, PSA 92.2, QED 0.43
Compound (SMILES): CCCN1Cc2ccccc2[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIKey: PSNSPLFQISPDFU-WOJBJXKFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for Dopamine receptor D2 was assessed in vitro in rat striatal membranes using [3H]-SCH- 23390 radioligand
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 293.41, ALogP 4.06, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(C)[C@H](O)[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: KDZKXRKBUQDZEV-NTVXJHGOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Compound was tested for in vitro inhibitory activity against Candida albicans 2005E microsomal SQS
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 652.73, ALogP 2.62, HBA 10, HBD 6, PSA 217.35, QED 0.13
Compound (SMILES): C#CC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: GFGIGWKDEBZVMT-XTORZRHISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome Cytochrome P450 19A1 by nonlinear regression analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 324.46, ALogP 4.34, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): C#CC[C@@H]1CC2C(CCC3(C)C(=O)CCC23)C2CCC(=O)C=C21
InChIKey: ZDNIEANTSDNRKV-OYIOTATGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome Cytochrome P450 19A1 by nonlinear regression analysis
Measurement: Ki = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 310.44, ALogP 3.95, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)O)C(C)C)C(C)C
InChIKey: DZFNZWQGZFYCMN-JTXXMHATSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Negative log of the dose of antagonist (compound) that reduces response of a double dose of Angiotensin II receptor, type 1 to that of a single dose, on rabbit aorta
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1334.67
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC
InChIKey: ONQFGCOKSYLREQ-QSEAXJEQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 502.7, ALogP 5.53, HBA 5, HBD 1, PSA 79.31, QED 0.36
Compound (SMILES): CC1CCN(CC#CCN2CCCC2)C1=O
InChIKey: RBHAGHKWJLVUQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2/C(=C/C(=O)O)CCC[C@@]21C
InChIKey: FVZJAPUDDDBSCR-MYLZYLCNSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Concentration required to inhibit human Cell division cycle 25B activity
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.49, ALogP 5.68, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)C/C=C/CN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1
InChIKey: LMJBKCLEHMNEQJ-ZFCSCTFJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 629.69, ALogP 5.53, HBA 5, HBD 3, PSA 132.88, QED 0.12
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccc3cc[nH]c3c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: NRUJAWOQJOGRKM-SDUSCBPUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 449.55, ALogP 3.89, HBA 4, HBD 2, PSA 85.87, QED 0.55
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)CCC3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: LBWOFPWPPZDWOB-ARMFNRFLSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 450.58, ALogP 3.89, HBA 4, HBD 1, PSA 70.08, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NP(=O)(O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)NCc1ccccc1
InChIKey: AMLWSGUFQAEWAD-KYJUHHDHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 632.7, ALogP 4.3, HBA 5, HBD 4, PSA 144.91, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: SGNIGQPRTHODHG-DIHQDUKCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 768.01, ALogP 4.55, HBA 10, HBD 6, PSA 214.73, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: OWXQDSNBNKFMJU-QTCSXKEMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 783.03, ALogP 3.71, HBA 10, HBD 7, PSA 226.76, QED 0.1
Compound (SMILES): COc1ccc(O)cc1CCN
InChIKey: TUYQTLFSASJJSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 167.21, ALogP 0.9, HBA 3, HBD 2, PSA 55.48, QED 0.7
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@@](C)(C[C@@H](O)C3=CC(=O)OC3O)CCC[C@@]21C
InChIKey: JSDANYFQRXTLHP-IEPMBUMGSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Concentration required to inhibit human Cell division cycle 25B activity
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 406.61, ALogP 5.22, HBA 4, HBD 2, PSA 66.76, QED 0.54
Compound (SMILES): COc1cc(-c2ccccc2)ccc1CCN
InChIKey: GXIPZIWKSUZDAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 227.31, ALogP 2.86, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@@](C)(C[C@H](O)C3=CC(=O)OC3O)CCC[C@@]21C
InChIKey: JSDANYFQRXTLHP-DPUJRHHGSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Concentration required to inhibit human Cell division cycle 25B activity
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 406.61, ALogP 5.22, HBA 4, HBD 2, PSA 66.76, QED 0.54
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: OJELFRWBMVFUDD-KXBFYZLASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 401.94, ALogP 4.03, HBA 4, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): COc1ccc(Cc2ccccc2)cc1CCN
InChIKey: PQCQUVSQYBNAQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 241.33, ALogP 2.79, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): COc1ccc(OCCc2ccccc2)cc1CCN
InChIKey: XZYBODNZTGTBIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 271.36, ALogP 2.82, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCc3cccnc3)nc21
InChIKey: XHGSDPKRXJOFGF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 412.28, ALogP 4.31, HBA 6, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCc3ccccn3)nc21
InChIKey: UVQZXQCNEXGALO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 412.28, ALogP 4.31, HBA 6, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): CN(C)CCCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: KSCDJRWPBJOREH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 498.41, ALogP 5.38, HBA 7, HBD 1, PSA 72.28, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: HQWUNRFDHMRGJE-DHWQJOKWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 769, ALogP 3.32, HBA 10, HBD 7, PSA 226.76, QED 0.1
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)NCCCCP(=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: DEQRLFQPZJLTBQ-LMERMFHRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 640.76, ALogP 4.58, HBA 5, HBD 4, PSA 144.91, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCNC(=O)NCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: BXMNIXOHCAIUBA-BHYZAODMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 634.76, ALogP 5.96, HBA 4, HBD 5, PSA 136.63, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1
InChIKey: BZHYFMBTEMWGNH-MVSFAKPFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 620.73, ALogP 6.28, HBA 4, HBD 5, PSA 136.63, QED 0.09
Compound (SMILES): CCNC(=O)NCCCCP(=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: PWMJELWPVMQEPL-VPUSJEBWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 572.69, ALogP 4.77, HBA 4, HBD 5, PSA 136.63, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1c(C)cccc1C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OLHDSEHCXLLTLE-VJGNERBWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was determined towards Opioid receptor delta 1 in rat brain synaptosomes using [3H]deltorphin II as radioligand.
Measurement: Ki = 0.158 nM (pChEMBL 9.800000190734863)
Descriptors: MW 611.74, ALogP 1.07, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): Cc1cccc(C)c1C[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: CFAAVEWLIQGTCN-GVAUOCQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was determined towards Opioid receptor delta 1 in rat brain synaptosomes using [3H]deltorphin II as radioligand.
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 583.69, ALogP 0.45, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: JVCXXLBLDDZMDG-SDHOMARFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory activity was determined against Opioid receptor mu 1 in guinea pig ileum
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 583.69, ALogP 0.45, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OLHDSEHCXLLTLE-QKDODKLFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was determined towards Opioid receptor delta 1 in rat brain synaptosomes using [3H]deltorphin II as radioligand.
Measurement: Ki = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 611.74, ALogP 1.07, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): CCOC(=O)CCCc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: NXHGGDQABDGSFK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 511.41, ALogP 5.93, HBA 7, HBD 1, PSA 86.11, QED 0.3
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: DCJWAUUNGWWIFD-LIRRHRJNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1cc(OCCc2ccccc2)ccc1CCN
InChIKey: FGCUUVXZCGWSBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 271.36, ALogP 2.82, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): COc1ccc(OCCc2ccc(Br)cc2)cc1CCN
InChIKey: SBJQOCFOTJYSGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 350.26, ALogP 3.58, HBA 3, HBD 1, PSA 44.48, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: NYRCHGFYXOCTEO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 469.33, ALogP 5.22, HBA 7, HBD 1, PSA 86.11, QED 0.4
Compound (SMILES): CCOC(=O)c1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: OHRKRHOJNKVMAQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 469.33, ALogP 5.22, HBA 7, HBD 1, PSA 86.11, QED 0.4
Compound (SMILES): COc1cc(C#CCCCc2ccccc2)ccc1CCN
InChIKey: NNSCYTVKHDKQOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 293.41, ALogP 3.57, HBA 2, HBD 1, PSA 35.25, QED 0.65
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@](C)(C[C@@H](O)C3=CC(=O)OC3O)CCC[C@@]21C
InChIKey: JSDANYFQRXTLHP-PRHRISCQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Concentration required to inhibit human Cell division cycle 25B activity
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 406.61, ALogP 5.22, HBA 4, HBD 2, PSA 66.76, QED 0.54
Compound (SMILES): COc1cc(CCCCCc2ccccc2)ccc1CCN
InChIKey: AAJRSNRXMUUFIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 297.44, ALogP 4.15, HBA 2, HBD 1, PSA 35.25, QED 0.71
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@](C)(C[C@H](O)C3=CC(=O)OC3O)CCC[C@@]21C
InChIKey: JSDANYFQRXTLHP-SXLKGVNISA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Concentration required to inhibit human Cell division cycle 25B activity
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 406.61, ALogP 5.22, HBA 4, HBD 2, PSA 66.76, QED 0.54
Compound (SMILES): C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21
InChIKey: KCIOVTSUEXGUFJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration against heat shock protein HSP90-alpha in MDA-MB-468 cells
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 433.87, ALogP 3.23, HBA 8, HBD 1, PSA 97.31, QED 0.33
Compound (SMILES): CC(C)C[C@H](NP(=O)(O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: WQLAEVNCLSNAFK-ACHIHNKUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 671.74, ALogP 4.78, HBA 5, HBD 5, PSA 160.7, QED 0.07
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O)cc3)nc21
InChIKey: XLLINEQPLUTYIF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 413.26, ALogP 4.75, HBA 6, HBD 2, PSA 80.04, QED 0.47
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(O)c3)nc21
InChIKey: YLOVBNCIDYKIDW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 413.26, ALogP 4.75, HBA 6, HBD 2, PSA 80.04, QED 0.51
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(CCC)CCC
InChIKey: GGXRDIRMSIBPGB-BEYSDYMESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 516.72, ALogP 5.92, HBA 5, HBD 1, PSA 79.31, QED 0.29
Compound (SMILES): CN1CCC(C#N)(c2ccc(Cl)cc2)CC1
InChIKey: AYWBNYYILPCQOL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter (SERT)
Measurement: Ki = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 234.73, ALogP 2.83, HBA 2, HBD 0, PSA 27.03, QED 0.75
Compound (SMILES): COc1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc(OC)c1
InChIKey: RYCIKEDAOOTILW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 457.32, ALogP 5.06, HBA 7, HBD 1, PSA 78.27, QED 0.45
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCc2ccc3c(n2)NCCC3)=CCc2ccccc21
InChIKey: XGZVUDGXURHWEC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of vitronectin from human integrin alphaV-beta5
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 433.55, ALogP 4.01, HBA 4, HBD 3, PSA 91.32, QED 0.55
Compound (SMILES): COc1ccccc1Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: FCUQJIQLHXSQHY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 427.29, ALogP 5.05, HBA 6, HBD 1, PSA 69.04, QED 0.49