lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)C(c1ccccc1)c1ccccc1
InChIKey: ASPXCZHJJMKYNZ-LCHPGPOGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 938.14, ALogP 4.56, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: UFEOKDZSHDFLTG-SVTGUICBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 882.07, ALogP 3.99, HBA 8, HBD 9, PSA 261.91, QED 0.05
Compound (SMILES): O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1CCN1CCC(Oc2ccc(Cl)cc2)CC1
InChIKey: QEGMGDYIJDZJCI-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for its binding affinity for human cloned 5-hydroxytryptamine 1D receptor in CHO using [3H]5-HT as a radioligand
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 488.05, ALogP 4.91, HBA 4, HBD 1, PSA 65.64, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RGORAYVOQFUNIL-YCYYUTJKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro activation of mouse recombinant Melanocortin-4 receptor.
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 619.73, ALogP -0.53, HBA 6, HBD 8, PSA 239.68, QED 0.06
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)F
InChIKey: UVLRFDMRDPQRSM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitory potency of Fatty-acid amide hydrolase with Mouse brain membrane
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 252.4, ALogP 4.21, HBA 2, HBD 0, PSA 34.14, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: NTALBUCSLDVCKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 399.27, ALogP 2.81, HBA 3, HBD 3, PSA 101.29, QED 0.42
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NCCC(=O)NO)cc1
InChIKey: LXSYXSGOVAASBA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotein-9 at 10 uM
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 312.35, ALogP 0.26, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: JVGQJMMFSMFJTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 395.31, ALogP 2.35, HBA 3, HBD 3, PSA 101.29, QED 0.42
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)[C@@H](C(=O)NO)c2ccc(OCCNC)cc2)cc1
InChIKey: QCHHXEMLMRDLDA-OAQYLSRUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotein-9
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 461.54, ALogP 1.55, HBA 7, HBD 3, PSA 117.2, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: VTPKYFJBRYSVHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 381.28, ALogP 2.67, HBA 3, HBD 3, PSA 101.29, QED 0.43
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: VCFMMDVFGUQTHR-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT as radioligand.
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.56, ALogP 4.11, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): Cc1ccc2c(N(C)C)cc(-c3ccccc3)nc2n1
InChIKey: KZPJKIKUNOEASM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 263.34, ALogP 3.67, HBA 3, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): Cc1ccc2c(N)cc(-c3ccccc3)nc2n1
InChIKey: ZUQJILBTGSLROV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 235.29, ALogP 3.19, HBA 3, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: PHCSWNWZZWWTIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 409.34, ALogP 2.39, HBA 3, HBD 3, PSA 101.29, QED 0.4
Compound (SMILES): C=CCC(=O)NCCc1c(Cc2ccccc2)oc2ccc(OC)cc12
InChIKey: XMTSESOIXWPAFE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity evaluated on [35S]GTP -gamma-S binding in Chinese hamster ovarian (CHO) cells, stably expressing human Melatonin receptor type 1A
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 349.43, ALogP 4.27, HBA 3, HBD 1, PSA 51.47, QED 0.62
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)CCC(=O)NO)cc1
InChIKey: RWOPWLLDIYQNCW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotein-9 at 10 uM
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 326.37, ALogP 0.6, HBA 5, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): CN(CC(=O)NO)S(=O)(=O)c1ccc(CCC#N)cc1
InChIKey: XQJGASWZRFSCKP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotein 13
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 297.34, ALogP 0.27, HBA 5, HBD 2, PSA 110.5, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: IOSBUNBTXXXMFG-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 381.28, ALogP 2.67, HBA 3, HBD 3, PSA 101.29, QED 0.43
Compound (SMILES): CC#CCSc1ccc(S(=O)(=O)N(C)CC(=O)NO)cc1
InChIKey: RLUGMDBAWBLDJQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotein-9
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 328.42, ALogP 0.93, HBA 5, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): CCc1ccc2oc(Cc3cccc(OC)c3)c(CCNC(C)=O)c2c1
InChIKey: XAAPVWYAMTXQIO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity evaluated on [35S]GTP -gamma-S binding in Chinese hamster ovarian (CHO) cells, stably expressing human Melatonin receptor type 1A
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 4.27, HBA 3, HBD 1, PSA 51.47, QED 0.69
Compound (SMILES): Cc1ccc(=O)n(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1
InChIKey: LUQZWCBOERIKEO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Compound was evaluated for the antagonism at the Endothelin A receptor (G-protein coupled endothelin A)
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 469.52, ALogP 2.5, HBA 8, HBD 1, PSA 116.59, QED 0.59
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)c2ccccc12
InChIKey: FDCUUQDMGDDHFO-XMHGGMMESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Tested for Angiotensin II receptor, type 1 affinity in the absence of BSA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 474.58, ALogP 5.9, HBA 5, HBD 2, PSA 92.42, QED 0.28
Compound (SMILES): COc1ccc2oc(CC3CCCCC3)c(CCNC(C)=O)c2c1
InChIKey: MYGLZDVPQSWXNY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity evaluated on [35S]GTP -gamma-S binding in Chinese hamster ovarian (CHO) cells, stably expressing human Melatonin receptor type 1A
Measurement: EC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 329.44, ALogP 4.24, HBA 3, HBD 1, PSA 51.47, QED 0.86
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(CSCc2cccnc2)C(=O)NO)cc1
InChIKey: XDSILIXRMZXTNX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotein-9
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 435.53, ALogP 1.57, HBA 7, HBD 3, PSA 117.62, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc3ccc(Br)cc32)cc1N1CCNCC1
InChIKey: IAXDNLOYHAJESK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at recombinant human 5HT6R expressed in CHO cells assessed as inhibition of 5HT-stimulated cAMP accumulation incubated for 4 hrs by luminescence counter analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 450.36, ALogP 3.06, HBA 6, HBD 1, PSA 63.57, QED 0.66
Compound (SMILES): Cc1ccc2c(N3CCNCC3)cc(-c3ccccc3)nc2n1
InChIKey: ZVMUIZUYPSGHHR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.4, ALogP 3.01, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: YSXSBXCLZOAQIO-UJGVUKHOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 958.13, ALogP 4.37, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IKSOLGRXWOFPDB-VVKSDJSFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 939.12, ALogP 3.25, HBA 9, HBD 10, PSA 291.01, QED 0.04
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: YTDQNSGULXQVKB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50 percent inhibition of human Matrix metalloprotease-1 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.46, ALogP 2.45, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)cc(F)c2Br)cc1N1CCNCC1
InChIKey: BLWHAZZXRHTFJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Compound was evaluated for binding affinity against human cloned 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT as the radioligand
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 523.22, ALogP 3.57, HBA 5, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-KNXBSLHKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-PTZ from sigma1 receptor in guinea pig brain membranes after 150 mins in presence of DPH solvent by liquid scintillation counting method
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)CC1
InChIKey: RMDGEXDQWGEALM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50 percent inhibition of human Matrix metalloprotease-1 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.46, ALogP 3.19, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): CCCNC(=O)P(=O)(O)O
InChIKey: KMYNAIWKMORGAF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 167.1, ALogP 0.28, HBA 2, HBD 3, PSA 86.63, QED 0.53
Compound (SMILES): CCNC(=O)P(=O)(O)O
InChIKey: IZWWUWVUAGTWGV-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 153.07, ALogP -0.11, HBA 2, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CNCc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NMBZIPCESQREMT-UVDGFCMYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as reduction in N/OFQ(1-13)-NH2-induced induction of beta-arrestin2 activation pre-incubated for 15 mins before stimulation with N/OFQ(1-13)-NH2 for 15 mins by BRET assay
Measurement: Kd = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1381.61
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1ccc(F)cc1)CC2
InChIKey: JALBJZIGFXCLKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 338.43, ALogP 4.14, HBA 3, HBD 0, PSA 17.4, QED 0.65
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: GAZWXMUOJOGOHH-RVDMUPIBSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation of Retinoic acid receptor RAR gamma
Measurement: EC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 363.5, ALogP 6, HBA 2, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): N=C(N)c1ccc(NC(=O)C2(CC(=O)O)CC(c3cccc(C(=N)N)c3)=NO2)cc1
InChIKey: JVAFCPQRCIPPMG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was evaluated for inhibitory activity against Trypsin
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 408.42, ALogP 1.23, HBA 6, HBD 6, PSA 187.73, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)NC)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: PIENNYPWHMRMAZ-MVMSJIHBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 939.12, ALogP 3.96, HBA 8, HBD 10, PSA 277.02, QED 0.05
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cccnc4)cc23)CC1
InChIKey: GWZCTNJFVWRKTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 483.59, ALogP 5.04, HBA 4, HBD 1, PSA 53.4, QED 0.42
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5[nH]4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: XHIAYAAKBSHSOX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.44 nM (pChEMBL 8.130000114440918)
Descriptors: MW 596.73, ALogP 5.36, HBA 7, HBD 1, PSA 96.99, QED 0.25
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccncc4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: KUAJFMGQGXJNCK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.43 nM (pChEMBL 8.130000114440918)
Descriptors: MW 687.84, ALogP 6.27, HBA 9, HBD 0, PSA 99.02, QED 0.14
Compound (SMILES): Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): COC(=O)CC1(C(=O)Nc2cccc(C(=N)N)c2)CC(c2ccc(C(=N)N)cc2)=NO1
InChIKey: WDFZWYFXORNMDZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was evaluated for inhibitory activity against Trypsin
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 422.45, ALogP 1.32, HBA 7, HBD 5, PSA 176.73, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: GNRBLKLDFZWDTC-RPEMCHKGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 882.03, ALogP 2.78, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: DRUGMATRIX: Lipoxygenase 15-LO enzyme inhibition (substrate: Linoleic acid)
Measurement: IC50 = 1304 nM (pChEMBL 5.880000114440918)
Descriptors: MW 228.29, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LHABXBWIIYUERU-WJEZPDPISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 882.03, ALogP 3.14, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): COC(=O)CC1(C(=O)Nc2cccc(C(=N)N)c2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: HIYDZLWEOAOERZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was evaluated for inhibitory activity against Trypsin
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 422.45, ALogP 1.32, HBA 7, HBD 5, PSA 176.73, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)[C@@H](C)CC
InChIKey: OAUGIJWXGIUSTE-SRYIDKSASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 923.12, ALogP 3.57, HBA 8, HBD 9, PSA 270.78, QED 0.05
Compound (SMILES): COC(=O)CNC(=O)CC1(C(=O)Nc2ccc(C(=N)N)cc2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: NJDVSDYMSQDJMZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was evaluated for inhibitory activity against Trypsin
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 479.5, ALogP 0.44, HBA 8, HBD 6, PSA 205.83, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: VEAQFGVEFHRRAQ-FOVRPUPFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of ET-1 stimulated arachidonic acid release in CHO cells expressing rat ET- B receptors
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1044.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: WLTGCYCLVZUDPF-AXCZMTTCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity measured in CHO cells stably transfected with the human endothelin B receptor
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 986.18, ALogP 5.46, HBA 8, HBD 9, PSA 264.99, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JIWCCEBFSJAHKC-UJGVUKHOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 964.17, ALogP 5.09, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DRQGVADKIBRYTL-KNTSQTEZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 910.08, ALogP 3.78, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BMROGBGRQLVZIB-UJGVUKHOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity measured in CHO cells stably transfected with the human endothelin B receptor
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 958.13, ALogP 4.37, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4c[nH]nn4)cc23)CC1
InChIKey: TZCZMKAONNBNIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 473.56, ALogP 3.76, HBA 5, HBD 2, PSA 82.08, QED 0.45
Compound (SMILES): COc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC
InChIKey: IPQSEKMUUNQIQD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory concentration against neurokinin NK1 receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 764.9, ALogP 7.04, HBA 10, HBD 0, PSA 104.59, QED 0.11
Compound (SMILES): Cc1ccc2c(N=[N+]=[N-])cc(-c3ccccc3)nc2n1
InChIKey: IETPREWZQKFTDO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 261.29, ALogP 4.55, HBA 3, HBD 0, PSA 74.54, QED 0.39
Compound (SMILES): Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12.[Na+].[Na+]
InChIKey: IQFVPQOLBLOTPF-HKXUKFGYSA-L
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 652.71, ALogP 8.15, HBA 10, HBD 4, PSA 210.22, QED 0.07
Compound (SMILES): CC[C@@](C)(CO)CNC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: MLGNCAXDEPBXNR-YIFZBPKDSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor was evaluated using [125I]-2-iodo LSD as radioligand
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 367.49, ALogP 2.56, HBA 3, HBD 3, PSA 68.36, QED 0.76
Compound (SMILES): Cc1ccc2c(S)cc(-c3ccccc3)nc2n1
InChIKey: VXQCNUDURSVDNV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 252.34, ALogP 3.89, HBA 3, HBD 1, PSA 25.78, QED 0.66
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: USYVLFNTOOQIMZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 236.27, ALogP 3.31, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): Cc1ccc2c(NN)cc(-c3ccccc3)nc2n1
InChIKey: CWTSAOIACWWXPW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 250.31, ALogP 2.89, HBA 4, HBD 2, PSA 63.83, QED 0.54
Compound (SMILES): CCCCCCCCNC1CC(C)C(O)C(O)C1O
InChIKey: LKPDQDJZDVIQEG-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibitory activity against Beta-galactosidase in bovine liver was determined
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 273.42, ALogP 1.43, HBA 4, HBD 4, PSA 72.72, QED 0.5
Compound (SMILES): Cc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccccc12
InChIKey: ZNRJXSHXWJKTGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonistic activity towards 5-hydroxytryptamine 6 receptor was evaluated in cAMP assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 286.36, ALogP 2.77, HBA 4, HBD 1, PSA 65.09, QED 0.74
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: YOZFGFQUBUJIAN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50 percent inhibition of human Matrix metalloprotease-1 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.41, ALogP 3.4, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O
InChIKey: WKRLQDKEXYKHJB-HFTRVMKXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.36, ALogP 3.74, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: HZVYDMKAAHZAMV-LJDWDNFTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 958.13, ALogP 4.37, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)N1CCC(c2ccccc2)CC1
InChIKey: RGHANNJVNFHOMO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50 percent inhibition of human Matrix metalloprotease-1 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.44, ALogP 2.37, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccccc3C(=O)NO)C2)cc1
InChIKey: SCJDSSFAEYTLGW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50 percent inhibition of human Matrix metalloprotease-1 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.46, ALogP 1.01, HBA 6, HBD 3, PSA 125.04, QED 0.47
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1CCN(C)C
InChIKey: DHMRDBMKJIHQOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 260.34, ALogP 2.45, HBA 3, HBD 1, PSA 45.33, QED 0.84
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-XGRCMKMKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-PTZ from sigma1 receptor in guinea pig brain membranes after 150 mins in presence of DPH solvent by liquid scintillation counting method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: PPBOBEGAVCYYSB-VVKSDJSFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 924.11, ALogP 4.17, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): Cn1c(=O)ccc2c(O)cc(-c3ccccc3)nc21
InChIKey: NDIGDUKGZPJYJH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 252.27, ALogP 2.31, HBA 4, HBD 1, PSA 55.12, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1cccnc1)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: MYTOIXPAVZUEEF-AIXQDFFPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of ET-1 stimulated arachidonic acid release in CHO cells expressing rat ET- B receptors
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 987.17, ALogP 4.86, HBA 9, HBD 9, PSA 277.88, QED 0.04
Compound (SMILES): CCOC(=O)N1CCN(c2cc(-c3ccccc3)nc3nc(C)ccc23)CC1
InChIKey: XNJLKQQDQSMCOC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Ability to displace the specific binding of [3H](R)-PIA to adenosine A3 receptor from rat testis membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 3.88, HBA 5, HBD 0, PSA 58.56, QED 0.69
Compound (SMILES): Cc1ccc2c(NC3CCCCC3)cc(-c3ccccc3)nc2n1
InChIKey: NCXRGWNKMATFFY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain cortical membranes
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 317.44, ALogP 5.35, HBA 3, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: WTUKWAHKXMTYEJ-GEAHHQELSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity measured in CHO cells stably transfected with the human endothelin B receptor
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 956.2, ALogP 5.94, HBA 7, HBD 8, PSA 227.69, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: WXIDXBSXUCQMKX-KUIIPSLPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity measured in CHO cells stably transfected with the human endothelin B receptor
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 938.14, ALogP 4.56, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ALWPEEGNMHILML-VVKSDJSFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 939.12, ALogP 3.25, HBA 9, HBD 10, PSA 291.01, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: HTKJJFQSPQJMIW-NUFMZFPJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 940.06, ALogP 2.99, HBA 9, HBD 10, PSA 302.29, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: NKXZGLUBJIDNGG-BSUGJTRNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 880.1, ALogP 4.71, HBA 7, HBD 8, PSA 227.69, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: XUMJJSAQQCTKAO-SRYIDKSASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Inhibition of [125I]glucagon binding towards Glucagon receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 924.11, ALogP 4.17, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2cc(OCC3CCNCC3)ccc2[nH]1
InChIKey: CFKZYRJYUHWTIW-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 500.58, ALogP 1.71, HBA 6, HBD 5, PSA 149.62, QED 0.28
Compound (SMILES): Fc1cncc(OC[C@@H]2CCN2)c1
InChIKey: OOOZWMGIROYQGT-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for alpha4 beta-2 nAChR using [3H]epibatidine in rat brain
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 182.2, ALogP 0.96, HBA 3, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): Fc1ccc(OC[C@@H]2CCN2)cn1
InChIKey: KOWNLBVWKTXJRF-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for alpha4 beta-2 nAChR using [3H]epibatidine in rat brain
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 182.2, ALogP 0.96, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): Brc1cncc(OC[C@@H]2CCN2)c1
InChIKey: RXDAKJWSDOQUGH-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for alpha4 beta-2 nAChR using [3H]epibatidine in rat brain
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 243.1, ALogP 1.58, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): Clc1cncc(OC[C@@H]2CCN2)c1
InChIKey: MFEGWOBZTGPLEC-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for alpha4 beta-2 nAChR using [3H]epibatidine in rat brain
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 198.65, ALogP 1.48, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): Clc1ccc(C2CC3CCCC2N3)cn1
InChIKey: GDSORCYTZJIZHU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human recombinant alpha4beta2 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 0.343 nM (pChEMBL 9.460000038146973)
Descriptors: MW 222.72, ALogP 2.73, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): COc1cc(CNc2ccc(SC)cc2)cc(OC)c1OC.Cl
InChIKey: BIZKSGXADYRVJM-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.43, ALogP 4.05, HBA 5, HBD 1, PSA 39.72, QED 0.78
Compound (SMILES): CCOc1ccc(/N=C/c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: WMJHLUPXBDYNAF-XDHOZWIPSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 315.37, ALogP 3.86, HBA 5, HBD 0, PSA 49.28, QED 0.73
Compound (SMILES): COc1ccc(/N=C/c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: OLLQPFXQODPYCB-WOJGMQOQSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 301.34, ALogP 3.47, HBA 5, HBD 0, PSA 49.28, QED 0.77
Compound (SMILES): COc1cc(CNc2ccc(SC)cc2)cc(OC)c1OC
InChIKey: ANLBBCQAUDTUDK-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 319.43, ALogP 4.05, HBA 5, HBD 1, PSA 39.72, QED 0.78
Compound (SMILES): CCc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: PVGALIKOSLDYBA-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 301.39, ALogP 3.89, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): CCOc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1.Cl
InChIKey: UJHYHKHPOOTHGZ-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 317.39, ALogP 3.72, HBA 5, HBD 1, PSA 48.95, QED 0.8
Compound (SMILES): C1=C(c2cccnc2-c2ccccc2)C2CCC(CC1)N2
InChIKey: ULJPZVLIHRAUKR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]nicotine as radioligand
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.38, ALogP 4.05, HBA 2, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): CCc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1.Cl
InChIKey: LTMLFCSQCSPJRX-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 301.39, ALogP 3.89, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): C1=C(c2cnccc2-c2ccccc2)C2CCC(CC1)N2
InChIKey: XEJZOIZREAEWFT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]nicotine as radioligand
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 276.38, ALogP 4.05, HBA 2, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): C1=C(c2cncc(-c3ccccc3)c2)C2CCC(CC1)N2
InChIKey: DXMUMJDAIAZCTE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]nicotine as radioligand
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 276.38, ALogP 4.05, HBA 2, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): C1=C(c2ccc(-c3ccccc3)nc2)C2CCC(CC1)N2
InChIKey: GGSJOBXYOUMOBW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]nicotine as radioligand
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 276.38, ALogP 4.05, HBA 2, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): CCCc1ccc(/N=C/c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: QSIMKGFSGDCQSI-DEDYPNTBSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 313.4, ALogP 4.42, HBA 4, HBD 0, PSA 40.05, QED 0.71
Compound (SMILES): COc1cc(/C=N/c2ccc(C(C)C)cc2)cc(OC)c1OC
InChIKey: BNJVKTRSEJDNPE-UDWIEESQSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 313.4, ALogP 4.59, HBA 4, HBD 0, PSA 40.05, QED 0.73
Compound (SMILES): COc1cc(CNc2ccc(C)cc2)cc(OC)c1OC
InChIKey: WNPKGWVHMDSGQK-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 287.36, ALogP 3.63, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): COc1cc(CNc2ccc(C(C)C)cc2)cc(OC)c1OC.Cl
InChIKey: QFCQZCWNORKKER-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 315.41, ALogP 4.45, HBA 4, HBD 1, PSA 39.72, QED 0.82
Compound (SMILES): CCOc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: KEWFCLDAAYJNMJ-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 317.39, ALogP 3.72, HBA 5, HBD 1, PSA 48.95, QED 0.8
Compound (SMILES): CCc1ccc(/N=C/c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: LIQFNGGAKXIUPT-XDHOZWIPSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 299.37, ALogP 4.03, HBA 4, HBD 0, PSA 40.05, QED 0.76
Compound (SMILES): CCCc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1.Cl
InChIKey: JWMZFCYXYBWMLU-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 315.41, ALogP 4.28, HBA 4, HBD 1, PSA 39.72, QED 0.79
Compound (SMILES): COc1cc(CNc2ccc(C)cc2)cc(OC)c1OC.Cl
InChIKey: YNUQVPKYSQEUIO-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 287.36, ALogP 3.63, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): COc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1.Cl
InChIKey: LPQHSPCKVORGKS-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.36, ALogP 3.33, HBA 5, HBD 1, PSA 48.95, QED 0.85
Compound (SMILES): c1ccc(-c2cncc(OC[C@@H]3CCN3)c2)cc1
InChIKey: HGYQMXVUXJSHPG-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 240.31, ALogP 2.49, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): OC1(c2ccccc2)CCN(CCC#Cc2c[nH]cn2)CC1
InChIKey: TWXXVWZCUMLSMF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of NMDA response at NR1A/2B receptor expressed in Xenopus oocytes
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 295.39, ALogP 2.13, HBA 3, HBD 2, PSA 52.15, QED 0.85
Compound (SMILES): C(#Cc1c[nH]cn1)CCN1CCC(c2ccccc2)CC1
InChIKey: ZALGNZKPJDVGDG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of NMDA response at NR1A/2B receptor expressed in Xenopus oocytes
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 279.39, ALogP 3.03, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): OC1(Cc2ccccc2)CCN(CCC#Cc2c[nH]cn2)CC1
InChIKey: RLCZAACDUIBIAM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of NMDA response at NR1A/2B receptor expressed in Xenopus oocytes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 309.41, ALogP 2.22, HBA 3, HBD 2, PSA 52.15, QED 0.85