lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: PVNQCTDTZFGLFA-ACRUOGEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory activity against electrically evoked contractions of guinea pig ileum (GPI)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.54, ALogP 0.28, HBA 6, HBD 5, PSA 176.05, QED 0.36
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C)c1nc2ccccc2[nH]1
InChIKey: BSHPERRUISLIDL-WMEMMNBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibitory activity against electrically evoked contractions of in mouse vas deferens (MVD)
Measurement: IC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 511.63, ALogP 3.59, HBA 5, HBD 4, PSA 124.34, QED 0.31
Compound (SMILES): CN1C2CC[C@@H]1CC2c1ccnnc1
InChIKey: CZOBPXOJOUBLHR-KPPDAEKUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha 7
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 189.26, ALogP 1.43, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc2ccccc2[nH]1
InChIKey: CMBIVIIMBVYXLE-DHLKQENFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Negative logarithm of the molar concentration required to produce 50% of the maximum effect in mu receptor from mouse vas deferens (MVD)
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 440.55, ALogP 4.08, HBA 4, HBD 3, PSA 95.24, QED 0.45
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNc1cc(Cl)nc(N)n1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: FCJHKDCKMOKADV-QNBYZOTOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested for selectivity against Coagulation factor X
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 680.06
Compound (SMILES): CCCCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNc1cc(Cl)nc(N)n1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: LJRHHCQQRGXIOI-KELXWSOVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested for selectivity against Coagulation factor X
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 758.19
Compound (SMILES): CCCCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1ccnc1N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: RYQMPGLCCOYWRL-DJFMQGRNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested for selectivity against Coagulation factor X
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 696.72
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1ncnc1[N+](=O)[O-])B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: PUAXFDUBSXIIPX-LGEWQPPBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested for selectivity against Coagulation factor X
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 649.56
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1ncnc1N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: IONQLTMTCLNTBL-LGEWQPPBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested for selectivity against Coagulation factor X
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 619.58
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1ccnc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: QQRORDHWBPBFPB-QAESLYCISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested for selectivity against Coagulation factor X
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 603.57
Compound (SMILES): CCCCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1ccnc1[N+](=O)[O-])B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: KQQSKYMZRVXHEM-DJFMQGRNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested for selectivity against Coagulation factor X
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 726.71
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2C)[C@H]4O5
InChIKey: ASOVJVGZJDVADR-UCDXVGGRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity using [3H]diprenorphine as the radioligand against E297K mutant Opioid receptor kappa 1 in COS-7 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 581.67, ALogP 2.26, HBA 8, HBD 5, PSA 121.65, QED 0.27
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1ccnc1[N+](=O)[O-])B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: LWXBFBPUMMACHQ-YPCYPUGUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested for selectivity against Coagulation factor X
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 648.57
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)B(O)O.Cl
InChIKey: KXZSMOLMRHMZDG-PWGAQZMISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested for selectivity against Coagulation factor X
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.34
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1nnnc1N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: FIGIOKBZLUCQEU-NFFAHRQRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested for selectivity against Coagulation factor X
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 620.56
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNc1ncccn1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: PSTRQUVIBZHGJW-YPLBYMLXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested for selectivity against Coagulation factor X
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 630.6
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNc1ccccn1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: WFPBDRINDWLWLJ-DJFMQGRNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested for selectivity against Coagulation factor X
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 629.61
Compound (SMILES): C=CCN1C[C@H](C)[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: TXZPROJVVZKUCS-VVZHRXSXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki = 1164 nM (pChEMBL 5.929999828338623)
Descriptors: MW 419.61, ALogP 5.59, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): C=CCN1C[C@H](C)[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@@H]1C
InChIKey: TXZPROJVVZKUCS-AOJNWGRGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki = 2903 nM (pChEMBL 5.539999961853027)
Descriptors: MW 419.61, ALogP 5.59, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): C=CCN1C[C@H](C)[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: TXZPROJVVZKUCS-VRUMLPLGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki = 6324 nM (pChEMBL 5.199999809265137)
Descriptors: MW 419.61, ALogP 5.59, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@@H]2CCN(C)C[C@@H]2C)cc1
InChIKey: BNEAXOWTFLKGSP-YADARESESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki > 6061 nM (pChEMBL 5.2170000076293945)
Descriptors: MW 409.57, ALogP 4.66, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@@H]2CCN(C)C[C@H]2C)cc1
InChIKey: BNEAXOWTFLKGSP-NTKDMRAZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki = 6302 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.57, ALogP 4.66, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): C=C(C)CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C(C)[C@H]3[C@H]1C5
InChIKey: IDNRCZFCNAZKHZ-RIAUUXGVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 412.53, ALogP 5.18, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): C/C=C/CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C(C)[C@H]3[C@H]1C5
InChIKey: FOABREBCGIGLAE-DYTMKRRISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.53, ALogP 5.18, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1)[C@H]1CCN(C(=O)N(C)[C@@H]2CCN(C3CCC(C)(C)CC3)C2)C1
InChIKey: HCNXPYMDAMAEAE-LOSJGSFVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 590.76, ALogP 6.68, HBA 4, HBD 0, PSA 47.1, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1NC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1
InChIKey: KHXWGZGVODXABJ-ARNLJNQMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity against human cathepsin K
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 504.63, ALogP 2.94, HBA 5, HBD 2, PSA 98.82, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1
InChIKey: XVXGIBWJZKQFOS-ARNLJNQMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Binding affinity against cruzaine
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 490.6, ALogP 2.59, HBA 5, HBD 1, PSA 90.03, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1
InChIKey: UDPRWQLZVHVIPZ-GSLIJJQTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Binding affinity against cruzaine
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 503.64, ALogP 3.82, HBA 4, HBD 1, PSA 86.79, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1OC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1
InChIKey: SRHXJKCCOBQAOP-ZDXQCDESSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Binding affinity against cruzaine
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 492.58, ALogP 2.13, HBA 6, HBD 1, PSA 99.26, QED 0.64
Compound (SMILES): COc1ccc2c(c1O)[C@@]13C=C(C#N)CC[C@@]1(OC)[C@@H](C2)N(C)CC3
InChIKey: QWWYRGKGEGISFR-NSISKUIASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of[3H]U69,593 from kappa opioid receptor of rat brain membranes
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 340.42, ALogP 2.53, HBA 5, HBD 1, PSA 65.72, QED 0.9
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIKey: MCSOAHVAIJXNDN-ZTFGCOKTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H][DAMGO] from mu opioid receptor of rat brain membranes
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 317.39, ALogP 1.38, HBA 5, HBD 2, PSA 70, QED 0.82
Compound (SMILES): COc1ccc2c(c1O)[C@@]13C=C(C#N)CC[C@@]1(O)[C@@H](C2)N(C)CC3
InChIKey: ZMCMSGKSLGXFGS-ATZDWAIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of[3H]U69,593 from kappa opioid receptor of rat brain membranes
Measurement: Ki = 1648 nM (pChEMBL 5.78000020980835)
Descriptors: MW 326.4, ALogP 1.87, HBA 5, HBD 2, PSA 76.72, QED 0.82
Compound (SMILES): COc1ccc2c(c1OC)[C@@]13C=C(C#N)CC[C@@]1(O)[C@@H](C2)N(C)CC3
InChIKey: MNCVRVFRFKEAMM-NSISKUIASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of[3H]U69,593 from kappa opioid receptor of rat brain membranes
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 340.42, ALogP 2.18, HBA 5, HBD 1, PSA 65.72, QED 0.89
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCc2ccccc2)[C@H]1C5
InChIKey: JIZIIPYPMGBADK-QLBRKBSLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-HS665 from recombinant human KOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 391.47, ALogP 2.97, HBA 5, HBD 1, PSA 59, QED 0.87
Compound (SMILES): C=CCO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: YTYSMQUWSIEJSV-XFWGSAIBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to opioid receptor kappa from guinea pig brain membranes
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 341.41, ALogP 1.96, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): CO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: FCIDDJPMOSRHJG-XFKAJCMBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-HS665 from recombinant human KOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 315.37, ALogP 1.4, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): CCO[C@@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(CCc1ccccc1)[C@@H]2C5
InChIKey: YNNFSTLAUJEYHI-NVSKSXHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to opioid receptor kappa from guinea pig brain membranes
Measurement: Ki = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 433.55, ALogP 3.79, HBA 5, HBD 1, PSA 59, QED 0.78
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCc2cccc3ccccc23)[C@H]1C5
InChIKey: QCOHCCAYFMDVKX-HBMTYJCASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to opioid receptor kappa from guinea pig brain membranes
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 441.53, ALogP 4.12, HBA 5, HBD 1, PSA 59, QED 0.66
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@@]3(OCc2ccccc2)[C@H]1C5
InChIKey: BROLKJHQMMXCRO-LJYZBVLISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to opioid receptor kappa from guinea pig brain membranes
Measurement: Ki = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 405.49, ALogP 3.36, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCc2c(Cl)cccc2Cl)[C@H]1C5
InChIKey: WOAFLDTXSHAUKV-QLBRKBSLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to opioid receptor kappa from guinea pig brain membranes
Measurement: Ki = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 460.36, ALogP 4.28, HBA 5, HBD 1, PSA 59, QED 0.74
Compound (SMILES): CCCCCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YZUKMCNAQHMHIQ-ORZNUPDKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.55, ALogP 4.35, HBA 4, HBD 3, PSA 68.72, QED 0.54
Compound (SMILES): CC(C)=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YAIPVGIZVNJFSG-ORZNUPDKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 428.53, ALogP 4.13, HBA 4, HBD 3, PSA 68.72, QED 0.54
Compound (SMILES): CC(C)CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: BEVXSLFDRXFERL-ORZNUPDKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 430.55, ALogP 4.21, HBA 4, HBD 3, PSA 68.72, QED 0.58
Compound (SMILES): CCCCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: GTZZJXACLAMRNF-YEHREXKJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 416.52, ALogP 3.96, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): CCCCC1c2c([nH]c3ccccc23)[C@H]2Oc3c(O)ccc4c3[C@@]23CCN(C)[C@H](C4)[C@H]13
InChIKey: YLFVOHQBMMEFKC-NDIDVLCKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 414.55, ALogP 5.41, HBA 3, HBD 2, PSA 48.49, QED 0.6
Compound (SMILES): C=C(C)CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: ZFMVWAWSKLAVOE-YEHREXKJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 414.51, ALogP 3.74, HBA 4, HBD 3, PSA 68.72, QED 0.56
Compound (SMILES): CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: UYFOANFUTFLIOV-YEHREXKJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 416.52, ALogP 3.82, HBA 4, HBD 3, PSA 68.72, QED 0.59
Compound (SMILES): CCCCCCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: IWSGNBBJILPDPI-HLJLCZKJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 444.58, ALogP 4.74, HBA 4, HBD 3, PSA 68.72, QED 0.5
Compound (SMILES): CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YYMLAPSSCTYSTC-LZQXYRQZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 388.47, ALogP 3.18, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): CCCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: PAESXPKWFLPKAY-SXPGVMETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.49, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.61
Compound (SMILES): CC1c2c([nH]c3ccccc23)[C@H]2Oc3c(O)ccc4c3[C@@]23CCN(C)[C@H](C4)[C@H]13
InChIKey: BKKGVUYVPORNKS-FADUOPEJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 372.47, ALogP 4.24, HBA 3, HBD 2, PSA 48.49, QED 0.62
Compound (SMILES): C/C=C/CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: PUQMBDFIIVFHRS-VNYVSCHHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 414.51, ALogP 3.74, HBA 4, HBD 3, PSA 68.72, QED 0.56
Compound (SMILES): CC(C)C[C@@H](C(=O)O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1cccc2ccccc12
InChIKey: CMBGPDWQQWEAIP-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant towards human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.57, ALogP 5.42, HBA 3, HBD 3, PSA 107.48, QED 0.24
Compound (SMILES): O=C(O[C@@H]1CN2CCC1CC2)N1CCc2ccccc2[C@H]1c1ccccc1
InChIKey: FBOUYBDGKBSUES-FGZHOGPDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 using [3H]N-methylscopolamine
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(O[C@@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: FBOUYBDGKBSUES-YADHBBJMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 using [3H]N-methylscopolamine
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccsc1
InChIKey: JKZSORGVLCRTAY-PMACEKPBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 using [3H]N-methylscopolamine
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 368.5, ALogP 3.93, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@H]1c1ccsc1
InChIKey: JKZSORGVLCRTAY-VQTJNVASSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 using [3H]N-methylscopolamine
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 368.5, ALogP 3.93, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1C[C@H](O)c2ccccc2[C@H]1c1ccccc1
InChIKey: LRNNBJBAUXSVMH-FDFHNCONSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 using [3H]N-methylscopolamine
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 378.47, ALogP 3.36, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1C[C@@H](O)c2ccccc2[C@@H]1c1ccccc1
InChIKey: LRNNBJBAUXSVMH-FSSWDIPSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 using [3H]N-methylscopolamine
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 378.47, ALogP 3.36, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): COc1ccc(N2Cc3cnc(Nc4ccc(F)cc4)nc3N([C@@H]3CC[C@@H](O)C3)C2=O)cc1
InChIKey: KXEMINRANVTICS-WOJBJXKFSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against Fyn
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 449.49, ALogP 4.23, HBA 6, HBD 2, PSA 90.82, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5Cl)[C@@H](C2)N(C)CC[C@]314
InChIKey: CEMNPQJBUQZWJA-LDHJJSPKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTPgammaS binding to human recombinant MOR
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 478.98, ALogP 3.54, HBA 5, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5C)[C@@H](C2)N(C)CC[C@]314
InChIKey: SXVUBZDBQVNZMU-LRRKNOCQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTPgammaS binding to human recombinant MOR
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 458.56, ALogP 3.19, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): Cc1ccc(/C=C/C(=O)N[C@@]23CCC(=O)[C@@H]4Oc5c(O)ccc6c5[C@@]42CCN(C)[C@@H]3C6)cc1
InChIKey: JRFZMFGBYRTYRZ-MDZANWBPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 444.53, ALogP 2.89, HBA 5, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@H]1C5
InChIKey: PMHKQZZWOMGKBX-IAYRCESESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against kappa opioid receptor from calf frontal cortex.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 475.5, ALogP 2.49, HBA 7, HBD 2, PSA 122.01, QED 0.4
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(C)CC[C@]314
InChIKey: LCRBGGVXFPUISF-UXWNPHPLSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478.98, ALogP 3.54, HBA 5, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): Cc1ccccc1/C=C/C(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: HZDFHSBNWGNVNS-LDHJJSPKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cells
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 444.53, ALogP 2.89, HBA 5, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): Cc1ccc(CCC(=O)N[C@@]23CCC(=O)[C@@H]4Oc5c(O)ccc6c5[C@@]42CCN(C)[C@@H]3C6)cc1
InChIKey: PYNREKIOUOZLTH-NVSKSXHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cells
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 446.55, ALogP 2.81, HBA 5, HBD 2, PSA 78.87, QED 0.76
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(C)cc5)[C@@H](C2)N(C)CC[C@]314
InChIKey: DXMFOUDANJICCW-BSUKXFEISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Stimulation of [35S]GTP-gamma-S binding to human recombinant KOR
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 458.56, ALogP 3.19, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): [O-][N+]1=CC(c2ccc(Oc3ccccc3)cc2)=[N+]([O-])C2CCCCC21
InChIKey: QUQPREFMDUPVMG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 336.39, ALogP 3.68, HBA 3, HBD 0, PSA 61.37, QED 0.63
Compound (SMILES): CCCn1c(=O)c2nc(C3CC(C)(C)N([O])C(C)(C)C3)[nH]c2n(CCC)c1=O
InChIKey: ZKGPDIPRRXVHRF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]PSB-298 binding to adenosine A2b receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.51, ALogP 2.79, HBA 6, HBD 1, PSA 95.82, QED 0.85
Compound (SMILES): CCCC1C(=O)Nc2nc(-c3ccc(OCC(=O)NC4CC(C)(C)N([O])C(C)(C)C4)cc3)[nH]c2C1=O
InChIKey: GPEFJUIYWKPKIL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]PSB-298 binding to adenosine A2b receptor
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 496.59, ALogP 3.49, HBA 6, HBD 3, PSA 136.32, QED 0.5
Compound (SMILES): CCCn1c(=O)c2nc(C3=CC(C)(C)N([O])C3(C)C)[nH]c2n(CCC)c1=O
InChIKey: GYMKCPNKUNQKQT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]PSB-298 binding to adenosine A2b receptor
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 374.46, ALogP 2.31, HBA 6, HBD 1, PSA 95.82, QED 0.87
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CC2=CC(C)(C)N([O])C2(C)C)c1=O
InChIKey: ROQCRPVUAOXGQA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]PSB-298 binding to adenosine A2b receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 414.53, ALogP 3.1, HBA 6, HBD 1, PSA 95.82, QED 0.76
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccccc3Cl)cc12
InChIKey: JEYKBVBGFCMXAB-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]spiperone binding to human dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 403.94, ALogP 4.26, HBA 3, HBD 2, PSA 65.2, QED 0.67
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc12
InChIKey: HJRBYTHOWGFPSH-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]spiperone binding to human dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 403.94, ALogP 4.26, HBA 3, HBD 2, PSA 65.2, QED 0.67
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: XHCMMJPZXZJLCC-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective agonist concentration in cAMP release assay in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 453.49, ALogP 4.5, HBA 4, HBD 2, PSA 74.43, QED 0.58
Compound (SMILES): N#C[C@@H]1CS[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: WNQAJNNTYHSICO-UPJWGTAASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase in human LN229 cell extracts assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 317.37, ALogP 1.48, HBA 5, HBD 1, PSA 82.43, QED 0.91
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4C[C@@H]5C[C@]5(c5ccc(C(F)(F)F)cc5)C4)n3C)cccc2n1
InChIKey: AWJOAMPQOUEKCN-KDYSTLNUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 523.63, ALogP 6.11, HBA 6, HBD 0, PSA 46.84, QED 0.22
Compound (SMILES): Cn1c(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccccc1
InChIKey: KPSCTAUZOJQHBV-NZQKXSOJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 458.55, ALogP 5.26, HBA 5, HBD 0, PSA 33.95, QED 0.36
Compound (SMILES): Cc1ncccc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: WHGLFZPJAYDODK-WMZHIEFXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 473.57, ALogP 4.96, HBA 6, HBD 0, PSA 46.84, QED 0.36
Compound (SMILES): Cn1c(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccnnc1
InChIKey: OTKZOEOQKWTXMD-GHTZIAJQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 460.53, ALogP 4.05, HBA 7, HBD 0, PSA 59.73, QED 0.39
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cc(F)cc(C(F)(F)F)c3)C2)n1C
InChIKey: RZEKPECTALABSH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c(F)c1
InChIKey: QVNYQMPOJPXEFQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.55, ALogP 3.98, HBA 7, HBD 0, PSA 59.98, QED 0.42
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N(C)C(C)C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SIKVQYFPRNFSGT-OFRRTHGGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of (10 uM) forskolin-mediated cAMP production in CHO cells expressing human Adenosine A3 receptor
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 562.61, ALogP 0.25, HBA 11, HBD 5, PSA 200.9, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N(CC)CC)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NNAFGTHUVTVGBZ-OFRRTHGGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of (10 uM) forskolin-mediated cAMP production in CHO cells expressing human Adenosine A3 receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 562.61, ALogP 0.26, HBA 11, HBD 5, PSA 200.9, QED 0.24
Compound (SMILES): C=CCN(C)S(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3C2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1
InChIKey: UXZTXTGBYVLFLC-OFRRTHGGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of (10 uM) forskolin-mediated cAMP production in CHO cells expressing human Adenosine A3 receptor
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 560.59, ALogP 0.03, HBA 11, HBD 5, PSA 200.9, QED 0.22
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3C2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1
InChIKey: XSBIOWQBSLLZLW-PHTWQSKTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of (10 uM) forskolin-mediated cAMP production in CHO cells expressing human Adenosine A3 receptor
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 586.63, ALogP 0.59, HBA 11, HBD 5, PSA 200.9, QED 0.2
Compound (SMILES): CC[n+]1ccccc1/C=C1\Sc2ccc(C)cc2N1C.[I-]
InChIKey: UNSCTEHABQTZJS-UHFFFAOYSA-M
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.42, ALogP 3.84, HBA 2, HBD 0, PSA 7.12, QED 0.77
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1[N+](=O)[O-])Cc1ccccc1[N+](=O)[O-].[I-].[I-]
InChIKey: TZTXTTSMOXNBKH-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration of compound against acetylcholinesterase from human erythrocytes at pH=7.5
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 755.06, ALogP 8.51, HBA 6, HBD 0, PSA 126.9, QED 0.04
Compound (SMILES): CN1CCCC[C@H]1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-AJWVYOOVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Concentration required to inhibit [3H]YM-09151-2 binding to human D2 dopamine receptor
Measurement: IC50 = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-DIERRCTGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonism of D1 dopamine receptor of human was determined in C6D1 low-density cells by using cyclic AMP assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: WZXCTCJIJVBAOX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 460.48, ALogP 5.78, HBA 5, HBD 0, PSA 60.67, QED 0.38
Compound (SMILES): CC(C)c1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: QQDXQGDFJZPVRX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 474.5, ALogP 6.34, HBA 5, HBD 0, PSA 60.67, QED 0.34
Compound (SMILES): CC(C)(C)c1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: LAHPLBHKJGGIEF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 488.53, ALogP 6.51, HBA 5, HBD 0, PSA 60.67, QED 0.33
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(-c4ccccc4)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: GUEIWDLJEBMFMQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 508.52, ALogP 6.88, HBA 5, HBD 0, PSA 60.67, QED 0.26
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: JQOXVKXWQCMPRP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 522.55, ALogP 6.81, HBA 5, HBD 0, PSA 60.67, QED 0.25
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(CN4CCCCC4)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: BSNQJTLXVANSQQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 529.58, ALogP 6.2, HBA 6, HBD 0, PSA 63.91, QED 0.3
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(CN4CCSC4)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: CBDKGOMYQLDSHF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 533.6, ALogP 5.72, HBA 7, HBD 0, PSA 63.91, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(-n4ccnc4)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: GRHBEGZXUDYQLG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 498.49, ALogP 5.4, HBA 7, HBD 0, PSA 78.49, QED 0.32
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: BMGQWWVMWDBQGC-IIFHNQTCSA-N
Target: Serine/threonine-protein kinase MARK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0L2
Assay: Binding constant for MARK1 kinase domain
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 570.65, ALogP 5.91, HBA 6, HBD 1, PSA 77.73, QED 0.29
Compound (SMILES): Cc1cccc(O)c1C(=O)C1=CCCN2CCC[C@H]12
InChIKey: KNSLYJICIDVPEX-CYBMUJFWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human recombinant delta opioid receptor expressed in HEK cell membranes
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 257.33, ALogP 2.68, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): CC(=O)O[C@@H]1CN2CCC1CC2
InChIKey: WRJPSSPFHGNBMG-SECBINFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 169.22, ALogP 0.64, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CC[C@H]1C(=O)OC[C@H]1Cc1cncn1C
InChIKey: QCHFTSOMWOSFHM-PSASIEDQSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 208.26, ALogP 1.16, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): CN(CC(=O)Nc1ccccc1Sc1ccccc1)C1CCCCC1
InChIKey: JFHMZHGXQYAMNI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 354.52, ALogP 5.04, HBA 3, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIKey: VZYCZNZBPPHOFY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 13319.9 nM (pChEMBL 4.880000114440918)
Descriptors: MW 446.64, ALogP 3.18, HBA 6, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1ccccc1Sc1ccccc1
InChIKey: LWLWWFQDABJJFE-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi Trypanothione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.55, ALogP 4.6, HBA 4, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): CN(C)C1CCc2cc(O)c(O)cc2C1
InChIKey: JWLJBTDXCBIGBW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]fenoldopam from Dopamine receptor D1 of rat striatum membranes
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 207.27, ALogP 1.52, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): CCCN(CCc1ccccc1)[C@H]1CCc2c(O)cccc2C1
InChIKey: DEYFWGXTPWNADC-IBGZPJMESA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.45, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccccc1Cl
InChIKey: CZEUYEVFOZRSCP-CQSZACIVSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of [3H]spiperone binding to human dopamine receptor D4 expressed in CHO-K1 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.91, ALogP 3.92, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WRVDUHKCIPYGNZ-FQYQUSJJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor by radioligand binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487, ALogP 4.81, HBA 5, HBD 2, PSA 65.82, QED 0.56
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GSOFQIRSCHLMHR-MSQQPOPZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Apparent antagonist activity determined by measuring the ability to inhibit stimulation of [35S]GTP-gamma-S, binding to opioid receptor delta 1 in guinea pig caudate membranes
Measurement: Ki = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 471, ALogP 5.69, HBA 4, HBD 1, PSA 45.59, QED 0.53
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HGXDYBCPHNQUIY-FQYQUSJJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist potency measured as Ke = [antagonist]/(IC50 ratio-1) against delta opioid receptor from mouse vas deferens (MVD) using DPDPE
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 452.55, ALogP 4.15, HBA 5, HBD 2, PSA 65.82, QED 0.63
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIKey: HDKIEIZPXNNDMH-IWRYZOJTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity using [3H]diprenorphine as the radioligand against wild-type Opioid receptor mu 1 in COS-7 cells
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 675.83, ALogP 4.13, HBA 8, HBD 4, PSA 110.65, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2C)[C@H]5O4
InChIKey: HUWWGEQBJZGBDA-ZQUSMLRHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity using [3H]diprenorphine as the radioligand against wild-type Opioid receptor mu 1 in COS-7 cells
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 635.76, ALogP 3.35, HBA 8, HBD 4, PSA 110.65, QED 0.35
Compound (SMILES): COc1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
InChIKey: UFSBESMXMNBZHB-BQRPEJFJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of Opioid receptor delta 1
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 444.53, ALogP 3.58, HBA 5, HBD 3, PSA 77.95, QED 0.58