lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2C)C[C@@]3(OC)[C@H]1C5
InChIKey: VPXBATFOXJCXNF-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO displacement.
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 430.55, ALogP 4.24, HBA 5, HBD 1, PSA 46.86, QED 0.68
Compound (SMILES): C=CCO[C@@]12Cc3c(n(CC=C)c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC=C)[C@@H]2C5
InChIKey: DYCDSWMCIYIVMM-CBZTZNMZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO displacement.
Measurement: Ki = 1001 nM (pChEMBL 6)
Descriptors: MW 480.61, ALogP 5.22, HBA 5, HBD 1, PSA 46.86, QED 0.47
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2C)C[C@@]3(OC)[C@H]1C5
InChIKey: GGPUEQWICZXJLV-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO displacement.
Measurement: Ki = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 428.53, ALogP 4.01, HBA 5, HBD 1, PSA 46.86, QED 0.64
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2Cc2ccccc2Cl)C[C@@]3(OCc2ccccc2Cl)[C@H]1C5
InChIKey: HTYQJEUASZFXBU-QJMCPCMJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO displacement.
Measurement: Ki = 1231 nM (pChEMBL 5.909999847412109)
Descriptors: MW 649.62, ALogP 8.4, HBA 5, HBD 1, PSA 46.86, QED 0.18
Compound (SMILES): CN1CC[C@]23c4c5cccc4O[C@H]2C(=O)CC[C@@]3(NC(=O)/C=C/c2ccccc2Cl)[C@H]1C5
InChIKey: IMIGYXVXIBPZFP-MOXYHQKCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Stimulation of [35S]GTP-gamma-S binding to human recombinant DOR
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 448.95, ALogP 3.53, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): c1ccc(CCN2[C@@H]3CC[C@H]2CC(c2c(-c4ccccc4)[nH]c4ccccc24)C3)cc1
InChIKey: QOUVFTQPYVSKEQ-QILAJZQNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 406.57, ALogP 6.79, HBA 1, HBD 1, PSA 19.03, QED 0.39
Compound (SMILES): CCN1C[C@]2(COC(=O)c3cc([125I])ccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
InChIKey: YMDRDNRMRZWDNG-INMQOWSXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]iodo-MLA binding in presence of alpha-bungarotoxin
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 808.71, ALogP 2.64, HBA 11, HBD 2, PSA 144.3, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2C[C@H](C1)N([C@H](C)c1ccccc1)C2
InChIKey: ZWTDOCSTWCEIAL-JWZBEHFJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB as the radioligand
Measurement: Ki = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 273.38, ALogP 3.16, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCO[C@H](C)[C@@H]1C[C@@]23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)[C@@H]3C5
InChIKey: YLGFGFSODXCCQV-LJAXJJGUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 in guinea pig brain membranes using [3H]Cl-DPDPE
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 397.52, ALogP 3.04, HBA 5, HBD 1, PSA 51.16, QED 0.79
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@H]1[C@@H](C)OCc1ccccc1)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@@H]2O5
InChIKey: CPYPBXTZJKPBSH-ARJUCCIZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against cloned human Opioid receptor delta 1 transfected onto CHO cells using [3H]Cl-DPDPE
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 459.59, ALogP 4.22, HBA 5, HBD 1, PSA 51.16, QED 0.68
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@H]1[C@H](C)OCc1ccccc1)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@@H]2O5
InChIKey: CPYPBXTZJKPBSH-DBEKVCBCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against cloned human Opioid receptor delta 1 transfected onto CHO cells using [3H]Cl-DPDPE
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 459.59, ALogP 4.22, HBA 5, HBD 1, PSA 51.16, QED 0.68
Compound (SMILES): CC[C@H](NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: DDBBEPOXFYJCCQ-NRFANRHFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards cloned human Tachykinin receptor 2 (hNK-2) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 396.49, ALogP 5.79, HBA 3, HBD 1, PSA 51.22, QED 0.45
Compound (SMILES): Cl.Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C[C@@H]1CCCO1)CC3
InChIKey: FMBWLMAEABPAMK-FBACZLBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 by displacing the radioligand [3H]naltrindole from guinea pig brain membrane
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 327.47, ALogP 3.63, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CSc1nc(NCc2cccc(I)c2)c2ncn(C[C@H](O)CO)c2n1
InChIKey: AQADPXZMOSNTQN-LBPRGKRZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 78900 nM (pChEMBL 4.099999904632568)
Descriptors: MW 471.32, ALogP 2.12, HBA 8, HBD 3, PSA 96.09, QED 0.28
Compound (SMILES): Cn1cnc2c(NCc3cccc(I)c3)nc(Sc3ccncc3)nc21
InChIKey: IQIXQKYLZKCEFF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 474.33, ALogP 4.13, HBA 7, HBD 1, PSA 68.52, QED 0.35
Compound (SMILES): CSc1nc(NCc2cccc(I)c2)c2ncn(C)c2n1
InChIKey: NZJYPBRWWQVBBD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 411.27, ALogP 3.3, HBA 6, HBD 1, PSA 55.63, QED 0.41
Compound (SMILES): OC[C@@H](O)Cn1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: UXZDLFVKDODWSF-LBPRGKRZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 425.23, ALogP 1.4, HBA 7, HBD 3, PSA 96.09, QED 0.52
Compound (SMILES): OCCn1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: DNQAXYGECDSJRS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 395.2, ALogP 2.04, HBA 6, HBD 2, PSA 75.86, QED 0.65
Compound (SMILES): Cn1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: QEIDBIFYNVNTAP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 365.18, ALogP 2.58, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): COc1nc(NCc2cccc(I)c2)c2ncn(C)c2n1
InChIKey: ISRXYCXDEAVHOY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 395.2, ALogP 2.59, HBA 6, HBD 1, PSA 64.86, QED 0.69
Compound (SMILES): CN(C)c1nc(NCc2cccc(I)c2)c2ncn(C)c2n1
InChIKey: XBNTWQABLLKTFL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 9890 nM (pChEMBL 5)
Descriptors: MW 408.25, ALogP 2.65, HBA 6, HBD 1, PSA 58.87, QED 0.67
Compound (SMILES): CNc1nc(NCc2cccc(I)c2)c2ncn(C)c2n1
InChIKey: IKLSILSIWVEUSQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 394.22, ALogP 2.62, HBA 6, HBD 2, PSA 67.66, QED 0.67
Compound (SMILES): CNC(=O)[C@@H]1C[C@@H](F)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
InChIKey: OVZAFHPZNKQRQH-BWACUDIHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 530.73, ALogP 3.07, HBA 7, HBD 2, PSA 93.96, QED 0.39
Compound (SMILES): CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(NCc5cccc(I)c5)nc(Cl)nc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIKey: LUAJXYDIXCJGPH-ZYWWQZICSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 760.22
Compound (SMILES): CNC(=O)[C@@H]1CC[C@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)O1
InChIKey: FIIWZBDATTWLSY-QWHCGFSZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 386.84, ALogP 2.52, HBA 7, HBD 2, PSA 93.96, QED 0.65
Compound (SMILES): CNC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
InChIKey: VCZVXXITTLJVMQ-VEVIJQCQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 606.83, ALogP 2.07, HBA 10, HBD 2, PSA 137.33, QED 0.24
Compound (SMILES): CNC(=O)[C@@H]1C[C@H](N=[N+]=[N-])[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
InChIKey: PQVDSECTVKDUNC-NVGCLXPQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 553.75, ALogP 3.41, HBA 8, HBD 2, PSA 142.72, QED 0.16
Compound (SMILES): CNC(=O)[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
InChIKey: HKUMPRPHQWARCG-IQUTYRLHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 570.78, ALogP 2.66, HBA 9, HBD 2, PSA 120.26, QED 0.26
Compound (SMILES): Cn1cnc2c(NCc3cccc(I)c3)nc(N)nc21
InChIKey: CRCODYWJYJOVSH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 380.19, ALogP 2.16, HBA 6, HBD 2, PSA 81.65, QED 0.68
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H]2OC(=S)O[C@@H]21
InChIKey: PWCUFBYAXYFCHR-IPJQOSJUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 586.8, ALogP 2.41, HBA 10, HBD 2, PSA 112.42, QED 0.26
Compound (SMILES): Cn1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: ATOXAERIKXFYQV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 399.62, ALogP 3.23, HBA 5, HBD 1, PSA 55.63, QED 0.54
Compound (SMILES): CNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
InChIKey: FXEWFFAHNPVFJE-BWACUDIHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 528.74, ALogP 2.09, HBA 8, HBD 3, PSA 114.19, QED 0.34
Compound (SMILES): N#CCCCn1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: APXSDGLADFOEDD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 418.24, ALogP 3.35, HBA 6, HBD 1, PSA 79.42, QED 0.49
Compound (SMILES): Cn1cnc2c(NCc3cccc(I)c3)nc(NN)nc21
InChIKey: KCIGXTVZJWKYGS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 395.21, ALogP 1.87, HBA 7, HBD 3, PSA 93.68, QED 0.35
Compound (SMILES): Nc1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](CNCC2CCc3ccccc3C2)CC1
InChIKey: PWXNVDVJYGFOJJ-YGQOYYDZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Tested for radioligand binding affinity against membranes from COS-7 cells transiently transfected with Neuropeptide Y receptor type 5
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 441.64, ALogP 3.75, HBA 4, HBD 3, PSA 84.22, QED 0.54
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1(O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: URMJZNZDTMFUKD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 287.36, ALogP 3.8, HBA 3, HBD 1, PSA 63.37, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: YIXFYBYGKKXNGM-KWQFWETISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 314.36, ALogP 0.56, HBA 4, HBD 3, PSA 126.56, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@H](C(=O)O)c2ccccc2)ccc1Cl
InChIKey: UVKVPVNVXARBKK-ZDUSSCGKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.8, ALogP 1.54, HBA 4, HBD 3, PSA 126.56, QED 0.74
Compound (SMILES): N#Cc1cc(CN2CCN(c3ccccc3)CC2)c[nH]1
InChIKey: APOXKSCRLNZDPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]SCH-23390 radioligand from cloned human Dopamine receptor D2 in CHO cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 266.35, ALogP 2.21, HBA 3, HBD 1, PSA 46.06, QED 0.93
Compound (SMILES): COc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(CNC(=O)N(C)O)c1OCCSc1ccc(Cl)cc1
InChIKey: LZVBMKDVEPGGFK-DQEYMECFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase mediated conversion of [14C]arachidonic acid to leukotrienes in RBL-2H3 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 633.16, ALogP 6.67, HBA 9, HBD 2, PSA 107.95, QED 0.09
Compound (SMILES): CCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ccccc1Br
InChIKey: ADGAICNUKKFKGZ-UIOOFZCWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase mediated conversion of [14C]arachidonic acid to leukotrienes in RBL-2H3 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 705.67, ALogP 8.27, HBA 9, HBD 2, PSA 107.95, QED 0.07
Compound (SMILES): CCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1cccc(Br)c1
InChIKey: ZIOVOMUSQFZEIB-SVBPBHIXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase mediated conversion of [14C]arachidonic acid to leukotrienes in RBL-2H3 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 705.67, ALogP 8.27, HBA 9, HBD 2, PSA 107.95, QED 0.07
Compound (SMILES): CCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ccc(Br)cc1
InChIKey: KQMVLNJLOLLYRK-SVBPBHIXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase mediated conversion of [14C]arachidonic acid to leukotrienes in RBL-2H3 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 705.67, ALogP 8.27, HBA 9, HBD 2, PSA 107.95, QED 0.07
Compound (SMILES): CCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ccc(Cl)c(Cl)c1
InChIKey: PNTJLCVETNUMNP-SVBPBHIXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase mediated conversion of [14C]arachidonic acid to leukotrienes in RBL-2H3 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 695.66, ALogP 8.81, HBA 9, HBD 2, PSA 107.95, QED 0.07
Compound (SMILES): CCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1c(F)c(F)cc(F)c1F
InChIKey: QZPUALCFDWLUAX-ZEQRLZLVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase mediated conversion of [14C]arachidonic acid to leukotrienes in RBL-2H3 cells
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 698.73, ALogP 8.06, HBA 9, HBD 2, PSA 107.95, QED 0.04
Compound (SMILES): CCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ccc(Cl)cc1
InChIKey: JHWCHXXLRPDJJT-SVBPBHIXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: 5-lipoxygenase inhibitory activity determined by measuring the conversion of [14C]arachidonic acid to leukotrienes in RBL-2H3 cell using thin-layer chromatography.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 661.22, ALogP 8.16, HBA 9, HBD 2, PSA 107.95, QED 0.07
Compound (SMILES): O=C(O)C[C@@H]1CCCC[C@H]1n1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O
InChIKey: KWPKVWUWXHGMDP-AZUAARDMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibitory activity against Adenosine A2a receptor using [3H]NECA in rat striatal membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.49, ALogP 4.43, HBA 6, HBD 1, PSA 89.49, QED 0.51
Compound (SMILES): O=C(O)C[C@H]1CCCC[C@H]1n1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O
InChIKey: KWPKVWUWXHGMDP-UYAOXDASSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibitory activity against Adenosine A2a receptor using [3H]NECA in rat striatal membranes
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 428.49, ALogP 4.43, HBA 6, HBD 1, PSA 89.49, QED 0.51
Compound (SMILES): CCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ccc(OC)cc1
InChIKey: BLBBNYMZJGQSAQ-NSOVKSMOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase mediated conversion of [14C]arachidonic acid to leukotrienes in RBL-2H3 cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 656.8, ALogP 7.52, HBA 10, HBD 2, PSA 117.18, QED 0.07
Compound (SMILES): CCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCS(=O)(=O)c1c(F)c(F)cc(F)c1F
InChIKey: ZERPXBIRFNQGSC-ZEQRLZLVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase mediated conversion of [14C]arachidonic acid to leukotrienes in RBL-2H3 cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 730.73, ALogP 6.75, HBA 10, HBD 2, PSA 142.09, QED 0.07
Compound (SMILES): CCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCS(=O)(=O)c1ccccc1Br
InChIKey: LVZUZOQDOBUGEF-UIOOFZCWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase mediated conversion of [14C]arachidonic acid to leukotrienes in RBL-2H3 cells
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 737.67, ALogP 6.95, HBA 10, HBD 2, PSA 142.09, QED 0.12
Compound (SMILES): C[C@H]1CN(C[C@H]2C[C@@H]2c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: ZBKMHZDNQWQSNM-FEWCVYDTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: Ki = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 335.49, ALogP 4.8, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): C[C@H]1CN(C[C@@H]2C[C@H]2c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: ZBKMHZDNQWQSNM-MZGVDSNGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 335.49, ALogP 4.8, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CN1Cc2oc(/C=C/C(=O)O)cc2C(c2ccc3c(c2)C(C)(C)CCC3(C)C)C1
InChIKey: VVYXHHKLSQVSJD-VQHVLOKHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for Retinoid X receptor alpha activity in CV-1 cells
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 393.53, ALogP 5.3, HBA 3, HBD 1, PSA 53.68, QED 0.72
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(o1)CCCC2c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: DOSXLPGCGUQSGK-DTQAZKPQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for Retinoid X receptor alpha activity in CV-1 cells
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.54, ALogP 6.58, HBA 2, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(SC)cc3)cc2)CC1
InChIKey: WIVVHNDNAXIGIV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 442.58, ALogP 4.18, HBA 6, HBD 0, PSA 59.08, QED 0.33
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(=O)N[C@@H]2CCCCNC2=O)ccc1-c1ccc(F)cc1
InChIKey: AZDSYYOXSFTNRY-HSZRJFAPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity by measuring the inhibition of 125 I-NKA binding to transfected CHO cells expressing human recombinant Tachykinin receptor 2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 595.51, ALogP 6.21, HBA 3, HBD 2, PSA 78.51, QED 0.34
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(=O)N[C@@H]2CCCCNC2=O)ccc1-c1ccc(Cl)cc1
InChIKey: HSKGUZGJDJTCIJ-HSZRJFAPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity by measuring the inhibition of 125 I-NKA binding to transfected CHO cells expressing human recombinant Tachykinin receptor 2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 611.97, ALogP 6.72, HBA 3, HBD 2, PSA 78.51, QED 0.31
Compound (SMILES): Clc1ncnc2ccsc12
InChIKey: TWTODSLDHCDLDR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 170.62, ALogP 2.34, HBA 3, HBD 0, PSA 25.78, QED 0.57
Compound (SMILES): Fc1cccc(CCN2CCN(C[C@@H](F)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: ZIULJQIKRKMJNZ-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 450.54, ALogP 3.63, HBA 5, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): F[C@H]1CN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC[C@@H]1NCc1ccccc1C(F)(F)F
InChIKey: XMNHYMRSXOCEGF-ZCYQVOJMSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 500.54, ALogP 4.9, HBA 5, HBD 2, PSA 61.77, QED 0.34
Compound (SMILES): CN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F
InChIKey: UFYHSHPKWNIZHL-AHWVRZQESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 514.57, ALogP 5.24, HBA 5, HBD 1, PSA 52.98, QED 0.33
Compound (SMILES): CN(Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F
InChIKey: UDCHGILOZYGNHW-AHWVRZQESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 446.57, ALogP 4.23, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): CCCN1CCC[C@@H]2c3cccc(O)c3CC[C@@H]21
InChIKey: ANYSYRVXKLTFPB-HIFRSBDPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Oc1cccc2c1CC[C@H]1NCCC[C@H]21
InChIKey: RWDHALOKAOEZPC-ZYHUDNBSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 203.28, ALogP 2.17, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): CC(=O)O[C@@H]1CC2CC1CN2C
InChIKey: QDLIBTCSVUNEMX-AMDVSUOASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of [3H]QNB binding to Muscarinic acetylcholine receptor M3 transfected with CHO cell
Measurement: Ki = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 169.22, ALogP 0.64, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CC(=O)O[C@H]1CC2CC1N(Cc1ccccc1)C2
InChIKey: XFDLNDUXOKYOCU-NRXISQOPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of [3H]QNB binding to m3 receptor transfected with CHO cell
Measurement: Ki = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 245.32, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CN1CC2CC1C[C@H]2OC(=O)C(C)(c1ccccc1)c1ccccc1
InChIKey: GVNGZGPVJXWAOP-RRWXTXHCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of [3H]QNB binding to Muscarinic acetylcholine receptor M3 transfected with CHO cell
Measurement: Ki = 0.522 nM (pChEMBL 9.279999732971191)
Descriptors: MW 335.45, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1CC2CC1[C@@H](OC(=O)C(C)(c1ccccc1)c1ccccc1)C2
InChIKey: VERXRKORTGMYCE-GQOXECLESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of [3H]QNB binding to Muscarinic acetylcholine receptor M3 transfected with CHO cell
Measurement: Ki = 4.03 nM (pChEMBL 8.390000343322754)
Descriptors: MW 335.45, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): N#Cc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)NC2)cc1.O=C(O)C(=O)O
InChIKey: KVQQUAFHXCHZOT-DKIIUIKKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat striatum by [3H]citalopram displacement.
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 381.52, ALogP 4.6, HBA 3, HBD 2, PSA 47.85, QED 0.66
Compound (SMILES): COc1ccc([S@@+]([O-])c2ccc(C(C#N)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: UXBPYISKBNGZMG-VXPBITRUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 7.67 nM (pChEMBL 8.119999885559082)
Descriptors: MW 436.62, ALogP 5.51, HBA 4, HBD 0, PSA 59.32, QED 0.56
Compound (SMILES): COc1ccc([S@+]([O-])c2ccc(C(C#N)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: BFELQLHLUNQIHL-LDCRUHPQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 437.61, ALogP 4.38, HBA 5, HBD 0, PSA 62.56, QED 0.63
Compound (SMILES): COc1ccc([S@@+]([O-])c2ccc(C(=O)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: GTJOIOQFIDFYOI-PMERELPUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 425.59, ALogP 5.09, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): C=C(c1ccc([S@@+]([O-])c2ccc(OC)cc2)cc1)C1CCN(C2CCCCC2)CC1
InChIKey: OLZRBZLJTKELRL-SSEXGKCCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 423.62, ALogP 5.92, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): CN(C)c1ccc(N2C(=O)C[C@H]3[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)cc1
InChIKey: JJJPQHYVLGYMSL-PVHODMMVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.71, ALogP 4.18, HBA 6, HBD 3, PSA 127.08, QED 0.38
Compound (SMILES): CCCN1CC[C@@]2(CC)c3cc(OC)ccc3O[C@H]2C1
InChIKey: BGOUDELNHREMBL-IRXDYDNUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity for mouse opioid receptor mu
Measurement: Ki = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 275.39, ALogP 3.22, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): Cc1ccccc1N1C(=O)C[C@H]2[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: VXGAMVOEHDRISN-USZFVNFHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.67, ALogP 4.42, HBA 5, HBD 3, PSA 123.84, QED 0.41
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)C[C@H]2[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: LQQGALPXKQVHIU-VVZGZWEYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 645.76, ALogP 4.08, HBA 7, HBD 3, PSA 150.14, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(c3cccc4ccccc34)C(=O)C[C@H]12
InChIKey: ZILYTDLSNXITMI-YIKNKFAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.7, ALogP 5.26, HBA 5, HBD 3, PSA 123.84, QED 0.28
Compound (SMILES): C[C@@H](c1ccccc1)N1C(=O)C[C@H]2[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: HAHDIJYZOQGECB-JYIOINSGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.69, ALogP 4.67, HBA 5, HBD 3, PSA 123.84, QED 0.38
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)CCc3ccc(O)cc3)CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: HSEUREIITKFFDC-DEWHWOIVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1644.98
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CCc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: HSEUREIITKFFDC-NQHQVAJESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1644.98
Compound (SMILES): CN1C(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)N=C(c2ccccc2F)c2ccccc21
InChIKey: RRZKRPHYMGDLBB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 530.6, ALogP 4.22, HBA 5, HBD 2, PSA 100.1, QED 0.5
Compound (SMILES): CSN1CC2(CCN(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N(C)Cc3ccccc3)CC2)c2ccccc21
InChIKey: ZVBLMUFWEBYUFD-GDLZYMKVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 567.76, ALogP 5.58, HBA 4, HBD 2, PSA 71.68, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(N[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1
InChIKey: RMCYKIOWPVOBJX-UHFZAUJKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 334.35, ALogP -2.45, HBA 8, HBD 6, PSA 162.34, QED 0.35
Compound (SMILES): CC1(C)OC[C@@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIKey: IVPPTWCRAFCOFJ-MOPGFXCFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 505.47, ALogP 3.52, HBA 8, HBD 1, PSA 111.6, QED 0.31
Compound (SMILES): CCOC(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C
InChIKey: HQEANUUDGAQVBA-FBIMIBRVSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: Inhibition constant (Competitive) against Beta-galactosidase from Escherichia coli
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 255.27, ALogP 0.13, HBA 6, HBD 3, PSA 91.93, QED 0.66
Compound (SMILES): CCN(CC)C(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C
InChIKey: JMGMYORMUHCVGM-RAIGVLPGSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition constant (Competitive) against Beta-galactosidase from Bovine liver
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 282.34, ALogP 0.44, HBA 5, HBD 3, PSA 85.94, QED 0.75
Compound (SMILES): Cc1oc([C@@H]2NC[C@@H](O)[C@H]2O)cc1C(=O)NC(C)C
InChIKey: VHRUAYMCMAKGDX-ADEWGFFLSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition constant (Competitive) against alpha-l-Fucosidase from Bovine epididymis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 268.31, ALogP 0.09, HBA 5, HBD 4, PSA 94.73, QED 0.62
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc(/C=C\c2ccccc2)cc1
InChIKey: ZIRRBYWLFVUSHK-QXMHVHEDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membrane
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 321.42, ALogP 5.28, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)[C@](C)(Cc2ccc(OCCN3CCCCC3)cc2)C(=O)NO)cc1
InChIKey: FLIOXLIZONFFSH-XMMPIXPASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 476.6, ALogP 2.84, HBA 7, HBD 2, PSA 105.17, QED 0.4
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(/C=C\c2ccccc2)cc1
InChIKey: OMCCGYMNFCTGMB-JQMLSWRSSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 479.64, ALogP 5.75, HBA 3, HBD 2, PSA 83.47, QED 0.24
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: MBFPGOMXVAUTEP-FVHBQNEKSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: pA2 value was calculated from dose-response plots generated by using different concentrations ranging between 1 and 10 uM antagonist.
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 3404.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: PSHWUKAXGHEOPB-VLMPYVCESA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: pA2 value was calculated from dose-response plots generated by using different concentrations ranging between 1 and 10 uM antagonist.
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 3328.68
Compound (SMILES): CC[C@@H](C)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: BKSBSWKRQZCHQR-UYZPKGHCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 312.37, ALogP -0.06, HBA 4, HBD 5, PSA 137.53, QED 0.34
Compound (SMILES): CC[C@@H](C)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: SNPFQPYAZIIERE-UYZPKGHCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B neuraminidase from influenza virus neuraminidase B/Lee/40.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 270.33, ALogP 0.42, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): C[C@@H](Cc1ccccc1)n1c2ccccc2c2c(N)nc(-c3ccccc3)nc21
InChIKey: ZLDAYRVAIQOCCR-KRWDZBQOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.48, ALogP 5.64, HBA 4, HBD 1, PSA 56.73, QED 0.44
Compound (SMILES): CC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: DPKVFORGPDPGQG-HSUXUTPPSA-N
Target: Neutral alpha-glucosidase C (SINGLE PROTEIN), Mus musculus
UniProt: Q8BVW0
Assay: Concentration that causes 50% inhibition of mammalian alpha-glucosidase (isomaltase) was determined in rat intestine
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 131.18, ALogP -0.91, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): C[C@@H](NC(=O)[C@]1(C(F)(F)F)C[C@](C)(Cl)C1)c1ccc(Br)cc1
InChIKey: LEYXBSWEVKZDEW-OWYVNGRQSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against Scytalone dehydratase
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 398.65, ALogP 4.97, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCO)[C@@H](C)c2ccccc2)c1
InChIKey: BGPBPVLKKWKESV-XPBCYZTKSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 439.95, ALogP 4.58, HBA 7, HBD 3, PSA 126.01, QED 0.35
Compound (SMILES): CC[C@H]1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: YNUUJSAVGPCWBG-CPCISQLKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 223.27, ALogP 1.45, HBA 4, HBD 3, PSA 75.71, QED 0.66
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@@H](O)C(O)[C@@H]1O
InChIKey: CLVUFWXGNIFGNC-KVTDHHQDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibitory activity measured against alpha-glucosidase of rat intestinal sucrase by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): Cc1ccccc1[C@@H]1CC[C@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccc(O)cc1
InChIKey: ORFNPOYNWDWXEI-ZCNNSNEGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 442.54, ALogP 2.47, HBA 5, HBD 4, PSA 106.94, QED 0.49
Compound (SMILES): Cc1ccccc1[C@H]1CC[C@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1
InChIKey: WRLCVWPYCWOFQU-AQNXPRMDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 426.54, ALogP 2.77, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccccc2C1CN1CCCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: AWMJSBTWSRJJOZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity for opioid receptor mu sites
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 403.35, ALogP 4.76, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2[C@H]1CN1CCCC1
InChIKey: YOLQXHYBPFPWEI-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity for opioid receptor mu sites
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 402.46, ALogP 4.47, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCO.CN(C)CC1c2ccccc2CCN1C(=O)Cc1ccc(Cl)c(Cl)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: JWVNTYAIFVDODJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity for opioid receptor mu sites
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 377.32, ALogP 4.22, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)C2CC(=O)C1N2C
InChIKey: YBJTZWKCKAIXPV-QMENKUSVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 342.22, ALogP 2.91, HBA 4, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1C(/C=C/[C@H](O)CCCCc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: FHWDBURJDRCBLO-JHBMHJAISA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding potency towards PGF-2 alpha receptor (competitive binding) with natural [3H]-PGF 2 alpha in ovine luteal cells (OLC)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 416.56, ALogP 3.88, HBA 4, HBD 4, PSA 97.99, QED 0.29
Compound (SMILES): CC(C)OC(=O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12
InChIKey: NQXSBCTYTMQGGJ-BSRAHXRFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested for inhibition of human plasma renin
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 689.85, ALogP 3.47, HBA 8, HBD 4, PSA 162.95, QED 0.18
Compound (SMILES): C[C@H]1OC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1
InChIKey: DTYAFBJXWWLRMA-WAIKUNEKSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Tested for binding affinity against recombinant human Alpha-1B adrenergic receptor using [125I]HEAT in competition binding assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 475.51, ALogP 4.97, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@]2(N)CCc3cc(O)ccc3C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: YPQPSKVGWWFRCZ-SXKDZKFMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration of compound against mu opioid receptor in guinea pig ileum assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 586.74, ALogP 1.53, HBA 8, HBD 6, PSA 170.85, QED 0.28