lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4cnn(C)c4)cc32)CC1
InChIKey: MKRIRFBTLSNVCR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 390.56, ALogP 4.08, HBA 5, HBD 0, PSA 24.3, QED 0.66
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ncn(C)n4)cc32)CC1
InChIKey: VKHDCWQCGOAHKV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 391.54, ALogP 3.48, HBA 6, HBD 0, PSA 37.19, QED 0.67
Compound (SMILES): O=C(O)N1CCN(c2ccc(Nc3ccnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1
InChIKey: UZUVRFUOLOBORV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 543.55, ALogP 7.01, HBA 5, HBD 2, PSA 81.59, QED 0.25
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3coc4ccccc34)CC2)nc1
InChIKey: GUOJBWOHCJIFQW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in pig cortex membranes
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 381.45, ALogP 3.87, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CCC(=O)C[C@@H]32)SCCS1
InChIKey: OUPICNWXPVNWII-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 434.67, ALogP 6.62, HBA 5, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): CCCC/C=C\C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CCC(=O)C[C@@H]32)CCC1
InChIKey: WWZQRXFHANDODH-RHHFQONYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.54, ALogP 6.18, HBA 3, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C(N2CCN(C)CC2)Cc2ccccc2S3)s1
InChIKey: JLCDZKSQUUANJO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 406.62, ALogP 5.72, HBA 4, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ccccn4)cc32)CC1
InChIKey: QIEFWSCBWYBVOT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 387.55, ALogP 4.74, HBA 4, HBD 0, PSA 19.37, QED 0.63
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CCC(=O)C[C@@H]32)CCC1
InChIKey: XWOALABETOECQQ-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.56, ALogP 6.41, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4cccnc4)cc32)CC1
InChIKey: KHPGADABEDKFQQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 387.55, ALogP 4.74, HBA 4, HBD 0, PSA 19.37, QED 0.63
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ccncc4)cc32)CC1
InChIKey: UJKKBRMKWCZNQF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 387.55, ALogP 4.74, HBA 4, HBD 0, PSA 19.37, QED 0.63
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCBr)CCCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: MQEHHGPBZZSHMP-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 463.46, ALogP 6.78, HBA 3, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCBr)CCCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: OEZFJNWWAFCVCB-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.48, ALogP 7.17, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4cncnc4)cc32)CC1
InChIKey: FVJVBIJJZNFQKE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 388.54, ALogP 4.14, HBA 5, HBD 0, PSA 32.26, QED 0.66
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ccccc4)cc32)CC1
InChIKey: MHGTXXJLRSTLOC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 386.56, ALogP 5.35, HBA 3, HBD 0, PSA 6.48, QED 0.59
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCBr)CCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: HSPRBOLWMKWUJJ-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 5.88 nM (pChEMBL 8.229999542236328)
Descriptors: MW 449.43, ALogP 6.39, HBA 3, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: FUZKHNSFTYISEL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 400.59, ALogP 5.66, HBA 3, HBD 0, PSA 6.48, QED 0.55
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)C(N2CCN(C)CC2)Cc2ccccc2S3)c1
InChIKey: JXSJIGMUFKVXOT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 400.59, ALogP 5.66, HBA 3, HBD 0, PSA 6.48, QED 0.55
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)N1CCC[C@H]1c1ncc(-c2cccc(F)c2)[nH]1
InChIKey: JZKWZHSDMAUSIQ-SANMLTNESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP by FRET
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 439.53, ALogP 6.18, HBA 2, HBD 1, PSA 48.99, QED 0.39
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3cc(Br)cs3)CC2)nc1
InChIKey: VSVDMIMYERSROL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in pig cortex membranes
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 426.36, ALogP 3.95, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC[C@@H](O)C[C@@H]32)CCC1
InChIKey: CSXKNESDVLECTJ-VAMGGRTRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 386.58, ALogP 6.2, HBA 3, HBD 2, PSA 49.69, QED 0.57
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C(N2CCN(C)CC2)Cc2ccccc2S3)cc1
InChIKey: ACJNHQLAGNWKBM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 400.59, ALogP 5.66, HBA 3, HBD 0, PSA 6.48, QED 0.55
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)C(N2CCN(C)CC2)Cc2ccccc2S3)c1C
InChIKey: ALJFHHUCGXIRIJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.62, ALogP 5.97, HBA 3, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCBr)CCC3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: CYVNIVQCBPNSMZ-GUDVDZBRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 451.45, ALogP 6.18, HBA 3, HBD 2, PSA 49.69, QED 0.4
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCBr)CCC3)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: CYVNIVQCBPNSMZ-IPMKNSEASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 451.45, ALogP 6.18, HBA 3, HBD 2, PSA 49.69, QED 0.4
Compound (SMILES): Cc1cccc(C)c1-c1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: KQRHCJXCCFJNQW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.62, ALogP 5.97, HBA 3, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): Cc1cc(C)c(-c2ccc3c(c2)C(N2CCN(C)CC2)Cc2ccccc2S3)c(C)c1
InChIKey: XNFVTFMFMPGVGG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 428.65, ALogP 6.27, HBA 3, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(C#N)cc32)CC1
InChIKey: PSBWDCHOGUBLQH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 335.48, ALogP 3.55, HBA 4, HBD 0, PSA 30.27, QED 0.8
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(CN)cc32)CC1
InChIKey: JTFHPPAFIYXSHF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 339.51, ALogP 3.14, HBA 4, HBD 1, PSA 32.5, QED 0.91
Compound (SMILES): CC(C)(N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: SMYDOLKSTUVUCN-UIOOFZCWSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP by FRET
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 564.52, ALogP 5.67, HBA 4, HBD 3, PSA 104.11, QED 0.27
Compound (SMILES): COc1ccc(C[C@H](NC(=O)C(C)(C)N)C(=O)N2CC[C@H]2c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1
InChIKey: QKKNJLFVWMLFBP-PMACEKPBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP by FRET
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 504.42, ALogP 3.62, HBA 5, HBD 3, PSA 113.34, QED 0.46
Compound (SMILES): CC(=O)NCc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: YBCFDDCJLZVHPZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 381.55, ALogP 3.32, HBA 4, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CC(C)C(=O)NCc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: SHVCHMGRIYXVAY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 409.6, ALogP 3.95, HBA 4, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(CNC(=O)C(C)(C)C)cc32)CC1
InChIKey: CKLAPTDGXNWXQT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 423.63, ALogP 4.34, HBA 4, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): NCc1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: PBYSLXLVOFLVAY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 435.55, ALogP 3.43, HBA 4, HBD 2, PSA 66.53, QED 0.62
Compound (SMILES): CC(=O)NCc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: YBCFDDCJLZVHPZ-HXUWFJFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 381.55, ALogP 3.32, HBA 4, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CC(=O)NCc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: YBCFDDCJLZVHPZ-FQEVSTJZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 381.55, ALogP 3.32, HBA 4, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CC(C)(N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1c1ncc(C(C)(C)C)[nH]1
InChIKey: YBTFCKFWPYUXAL-ZEQRLZLVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP by FRET
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 501.68, ALogP 4.5, HBA 4, HBD 3, PSA 104.11, QED 0.44
Compound (SMILES): CC(C)(O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1c1ncc(C(C)(C)C)[nH]1
InChIKey: GTLXMWPFDVGKTH-ZEQRLZLVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP by FRET
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 502.66, ALogP 4.54, HBA 4, HBD 3, PSA 98.32, QED 0.44
Compound (SMILES): CC(=O)NCc1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: KEEXCUUQRQNRNF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 477.58, ALogP 3.61, HBA 4, HBD 2, PSA 69.61, QED 0.55
Compound (SMILES): Cn1nnc(Cc2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: FGHKCRNDQSRICR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 502.6, ALogP 3.09, HBA 7, HBD 1, PSA 84.11, QED 0.42
Compound (SMILES): CC(C)C(=O)NCc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: SHVCHMGRIYXVAY-OAQYLSRUSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 409.6, ALogP 3.95, HBA 4, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CC(C)C(=O)NCc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: SHVCHMGRIYXVAY-NRFANRHFSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 409.6, ALogP 3.95, HBA 4, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](NC(=O)C(C)(C)N)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: PHUWAMRFIHBBMJ-OALGXETFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP by FRET
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 578.54, ALogP 6.23, HBA 4, HBD 3, PSA 104.11, QED 0.24
Compound (SMILES): CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cncnc4)cc23)CC1
InChIKey: WAWSGWZTHJAPIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells after 30 mins by scintillation counting analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.47, ALogP 5.04, HBA 4, HBD 0, PSA 33.95, QED 0.49
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)C(C)(C)N)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: BRJWVZQAVMCCBY-WVFSVQOHSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP by FRET
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 502.45, ALogP 4.56, HBA 4, HBD 3, PSA 104.11, QED 0.46
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4nnn(C)n4)cc32)CC1
InChIKey: VYGJNGJRTPHPPA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 392.53, ALogP 2.87, HBA 7, HBD 0, PSA 50.08, QED 0.67
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4nnnn4C)cc32)CC1
InChIKey: NHCPMAKOQMYGRA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 392.53, ALogP 2.87, HBA 7, HBD 0, PSA 50.08, QED 0.67
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)C(C)(C)O)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: CGMWWRBYQTVZEX-WVFSVQOHSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP by FRET
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 503.43, ALogP 4.59, HBA 4, HBD 3, PSA 98.32, QED 0.46
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ccnn4C)cc32)CC1
InChIKey: AJESKKMIWNWSBT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 390.56, ALogP 4.08, HBA 5, HBD 0, PSA 24.3, QED 0.66
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ccn(C)n4)cc32)CC1
InChIKey: WASDQAJQWQDOQW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 390.56, ALogP 4.08, HBA 5, HBD 0, PSA 24.3, QED 0.66
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3csc4ccccc34)CC2)nc1
InChIKey: TXTILBTZVJQWSG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in pig cortex membranes
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 397.52, ALogP 4.34, HBA 4, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): CCCC/C=C\C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CCC(=O)C[C@@H]32)CCCC1
InChIKey: ILUXBVCBNGUPEC-WLEBJDBUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 7.02 nM (pChEMBL 8.149999618530273)
Descriptors: MW 396.57, ALogP 6.57, HBA 3, HBD 1, PSA 46.53, QED 0.45
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CCC(=O)C[C@@H]32)CCCC1
InChIKey: OGEWEAZPOMIFJZ-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 398.59, ALogP 6.8, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): CCCC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc12
InChIKey: JYQBFIUGGKNLDH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 256.28, ALogP 3.84, HBA 2, HBD 1, PSA 45.75, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12
InChIKey: XJCSIGHRPMXCCH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 558.64, ALogP 7.06, HBA 6, HBD 2, PSA 109.96, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#CC#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12
InChIKey: PRAPAJSGMGWZLK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3942 nM (pChEMBL 5.400000095367432)
Descriptors: MW 582.66, ALogP 7.06, HBA 6, HBD 2, PSA 109.96, QED 0.17
Compound (SMILES): CCC(C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: HRNSOLSYHZMSCD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3C(=O)NCC(C)c3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(C(=O)NCC(C)c3ccccc3)c2C1=O
InChIKey: BBLHWQAOYOUAEN-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 728.75, ALogP 5.67, HBA 10, HBD 6, PSA 207.4, QED 0.12
Compound (SMILES): CCc1ccc(CCNC(=O)c2c(O)c(O)cc3c2C(=O)C(C)=C(C2=C(C)C(=O)c4c(cc(O)c(O)c4C(=O)NCCc4ccc(CC)cc4)C2=O)C3=O)cc1
InChIKey: UVTWLAHKJHMFIG-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 756.81, ALogP 5.67, HBA 10, HBD 6, PSA 207.4, QED 0.1
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3C(=O)Cc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(C(=O)Cc3ccccc3)c2C1=O
InChIKey: OHKXGNXMEYEFDZ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 642.62, ALogP 5.45, HBA 10, HBD 4, PSA 183.34, QED 0.15
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CC3CCCC3)C2=O)C(=O)c2cc(O)c(O)c(CC3CCCC3)c2C1=O
InChIKey: HOTDRIDPCXQAET-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 570.64, ALogP 6.07, HBA 8, HBD 4, PSA 149.2, QED 0.32
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCC3CCCCC3)C2=O)C(=O)c2cc(O)c(O)c(CCC3CCCCC3)c2C1=O
InChIKey: CNRDVELNWXCONS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 626.75, ALogP 7.63, HBA 8, HBD 4, PSA 149.2, QED 0.23
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(CCc3ccccc3)c2C1=O
InChIKey: IVBKZDLBSIWCDU-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 614.65, ALogP 6.17, HBA 8, HBD 4, PSA 149.2, QED 0.18
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCc3ccc(C)cc3)C2=O)C(=O)c2cc(O)c(O)c(CCc3ccc(C)cc3)c2C1=O
InChIKey: KPHBSOQOTONLSS-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 642.7, ALogP 6.79, HBA 8, HBD 4, PSA 149.2, QED 0.16
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCCc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(CCCc3ccccc3)c2C1=O
InChIKey: UHLVJEYCYRBSHE-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 642.7, ALogP 6.95, HBA 8, HBD 4, PSA 149.2, QED 0.14
Compound (SMILES): NC(=O)c1sc2nc(-c3ccco3)ccc2c1N
InChIKey: AUWNCJRMQWENSU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.29, ALogP 2.24, HBA 5, HBD 2, PSA 95.14, QED 0.74
Compound (SMILES): CC/C=C/C=C/Oc1cc2c(cn1)[nH]c1ccccc12
InChIKey: PUUXLLSHSWLAML-YZQQHVNFSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 264.33, ALogP 4.57, HBA 2, HBD 1, PSA 37.91, QED 0.55
Compound (SMILES): Br.CC(=N)NC(c1ccccc1)C(C)C
InChIKey: IPZURMCERXIJGV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.97, HBA 1, HBD 2, PSA 35.88, QED 0.56
Compound (SMILES): COc1cccc(CNC(C)=N)c1.Cl
InChIKey: KAHXLIVOQBJXSB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 178.24, ALogP 1.78, HBA 2, HBD 2, PSA 45.11, QED 0.55
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3Cc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(Cc3ccccc3)c2C1=O
InChIKey: IEJPMWKHSOLTHK-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 586.6, ALogP 5.78, HBA 8, HBD 4, PSA 149.2, QED 0.22
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3Cc3ccc(Cl)cc3)C2=O)C(=O)c2cc(O)c(O)c(Cc3ccc(Cl)cc3)c2C1=O
InChIKey: GKDOLFRTQJYSLY-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 655.49, ALogP 7.09, HBA 8, HBD 4, PSA 149.2, QED 0.17
Compound (SMILES): Cc1n[nH]cc1-c1ccnc(NC2CCCC2)n1
InChIKey: YMRCYWPBGGJWQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1833 nM (pChEMBL 5.739999771118164)
Descriptors: MW 243.31, ALogP 2.53, HBA 4, HBD 2, PSA 66.49, QED 0.87
Compound (SMILES): Cc1n[nH]cc1-c1ccnc(NC2CCCCC2)n1
InChIKey: DCWCMCDCSBJJQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 3478 nM (pChEMBL 5.460000038146973)
Descriptors: MW 257.34, ALogP 2.92, HBA 4, HBD 2, PSA 66.49, QED 0.89
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YRTJBUGCGGXTRV-PMERELPUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 535.78, ALogP 4.24, HBA 5, HBD 5, PSA 108.28, QED 0.18
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)Cc1cccc2ccccc12
InChIKey: BKXZRLFPGYWHTM-LJAQVGFWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 523.77, ALogP 3.65, HBA 5, HBD 5, PSA 108.28, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1
InChIKey: HXLQLJFWNKMGET-NVLPUFGLSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 receptor in human HT-29 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 608.78, ALogP 3.4, HBA 7, HBD 4, PSA 159.66, QED 0.27
Compound (SMILES): CC[C@@H](C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: HRNSOLSYHZMSCD-SNVBAGLBSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CC[C@H](C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: HRNSOLSYHZMSCD-JTQLQIEISA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): Cc1nccn1Cc1ccccc1
InChIKey: FBHPRUXJQNWTEW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 172.23, ALogP 2.24, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Cc1nccn1C(C)c1ccccc1
InChIKey: CILDGVODBJAMGO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 186.26, ALogP 2.8, HBA 2, HBD 0, PSA 17.82, QED 0.7
Compound (SMILES): Cc1nccn1Cc1ccncc1
InChIKey: MNSNMTASPOHKEI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 173.22, ALogP 1.63, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): OC1C2CC3CC(C2)CC1C3
InChIKey: FOWDOWQYRZXQDP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 152.24, ALogP 1.8, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc2ccccc2)NC(=O)c2cnc(C)cn2)cc1
InChIKey: ORAVQZCTZZMRFE-IGMOWHQGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 724.91, ALogP 5.38, HBA 6, HBD 4, PSA 142.18, QED 0.1
Compound (SMILES): CN(C)C1=C(Cl)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIKey: UJVSRUOVYSHYAG-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.58, ALogP 2.88, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CC(C)CC(=O)/C=C1\Nc2cc(Cl)ccc2OC1=O
InChIKey: HLCCIVYFAKRNRO-GHXNOFRVSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.72, ALogP 3.17, HBA 4, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: CABBMMXFOOZVMS-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK8 from rat CCK1 receptor expressed in CHO cells
Measurement: IC50 = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 605.65, ALogP 5.03, HBA 5, HBD 3, PSA 139.36, QED 0.24
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I-CCK] from wild-type human CCK1R expressed in CHO cells after 60 mins by scintillation counter
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(Nc2cccc(C(=O)O)c2)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: RQXKSSUCNKSXAB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK8 from rat CCK1 receptor expressed in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 600.68, ALogP 5.57, HBA 7, HBD 2, PSA 120.66, QED 0.23
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(Nc2ccccc2)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: YEXFDDZWQJXAEC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK8 from rat CCK1 receptor expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 556.67, ALogP 5.87, HBA 6, HBD 1, PSA 83.36, QED 0.26
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(c2n[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: NWMICPFRYRCYBN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK8 from rat CCK1 receptor expressed in CHO cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 581.68, ALogP 5.73, HBA 6, HBD 1, PSA 100.01, QED 0.26
Compound (SMILES): Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIKey: BYWZPUPRVIECEC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT-1 using biotinylated-histone H4 as substrate after 1 hr by DELFIA
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.36, ALogP 1.79, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): Cc1ccc2c(c1)N/C(=C\C(=O)CC(C)C)C(=O)O2
InChIKey: HDOSJJFSGPYRKO-JYRVWZFOSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 259.31, ALogP 2.83, HBA 4, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): COC(=O)/C=C1\Nc2ccccc2OC1=O
InChIKey: HYUHHJZPKDHFRH-VURMDHGXSA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Non-competitive inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as inhibition of enzyme-substrate complex formation
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 219.2, ALogP 1.07, HBA 5, HBD 1, PSA 64.63, QED 0.43
Compound (SMILES): COC(=O)/C=C1\Nc2cc(F)ccc2OC1=O
InChIKey: CHIMHBQWFMVDSE-YVMONPNESA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Non-competitive inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as inhibition of enzyme-substrate complex formation
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 237.19, ALogP 1.21, HBA 5, HBD 1, PSA 64.63, QED 0.45
Compound (SMILES): COC(=O)/C=C1\Nc2cc(Cl)ccc2OC1=O
InChIKey: ZTENAAHURFCLOO-YVMONPNESA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Non-competitive inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as inhibition of enzyme-substrate complex formation
Measurement: Ki = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 253.64, ALogP 1.73, HBA 5, HBD 1, PSA 64.63, QED 0.47
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: QANJTFCNOSLQBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 588.59, ALogP 3.77, HBA 10, HBD 2, PSA 140.73, QED 0.46
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C(=O)N5CCNCC5)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: IBSIAJWPXJVSHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 600.61, ALogP 1.86, HBA 10, HBD 3, PSA 146.77, QED 0.4
Compound (SMILES): c1ccc(Nc2nc3ccccc3o2)cc1
InChIKey: BFLIOKCEGCUTNH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 210.24, ALogP 3.57, HBA 3, HBD 1, PSA 38.06, QED 0.7
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)CC2C(C)(C)c1nnco1
InChIKey: OJUNTGQGOBJANH-QDSWCARHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 611.18, ALogP 7.15, HBA 5, HBD 0, PSA 62.47, QED 0.31
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN(C)C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: AQHMBDAHQGYLIU-XNFHFXFQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1321.82
Compound (SMILES): NC(=S)N/N=C(\c1cccc(O)c1)c1cccc(Br)c1
InChIKey: ZDBKSZKTCPOBFR-LGMDPLHJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.24, ALogP 2.74, HBA 3, HBD 3, PSA 70.64, QED 0.45
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(Cl)cc1
InChIKey: ZGOLNEGJSWABJV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 124.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 282.73, ALogP 4.14, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: RDCUZWVELSAOBC-IHLOFXLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 660.08, ALogP 7.88, HBA 5, HBD 1, PSA 60.03, QED 0.18
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: LANNZQCALHSARO-WDYNHAJCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 646.06, ALogP 7.49, HBA 5, HBD 1, PSA 60.03, QED 0.2
Compound (SMILES): CNCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: CUTKYKYSCGXEOF-WDYNHAJCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 645.07, ALogP 7.06, HBA 5, HBD 2, PSA 62.83, QED 0.2
Compound (SMILES): CNCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: VKUUNUNXIVLQGO-IZLXSDGUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 631.04, ALogP 7.02, HBA 5, HBD 2, PSA 62.83, QED 0.21
Compound (SMILES): CCNCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: GETZVQZESTVPJG-WDYNHAJCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 645.07, ALogP 7.41, HBA 5, HBD 2, PSA 62.83, QED 0.19
Compound (SMILES): CCNCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: KXNILSUQHBEFOR-IHLOFXLRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 659.1, ALogP 7.45, HBA 5, HBD 2, PSA 62.83, QED 0.18
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNCCF)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: LDHQAYBINPIZLI-WDYNHAJCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 663.06, ALogP 7.36, HBA 5, HBD 2, PSA 62.83, QED 0.18
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNCC(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: WSBCYTMHZZVDOP-IZLXSDGUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 681.05, ALogP 7.65, HBA 5, HBD 2, PSA 62.83, QED 0.17
Compound (SMILES): CC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: YTMFZHXRZWNDFQ-IHLOFXLRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 673.08, ALogP 6.98, HBA 5, HBD 2, PSA 79.9, QED 0.19
Compound (SMILES): CNC(=O)CCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: OBZVMSKEVPNTKM-WDYNHAJCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 673.08, ALogP 6.98, HBA 5, HBD 2, PSA 79.9, QED 0.19
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CCNC(=O)CC(F)(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: VETZEDDIBGTLQT-WDYNHAJCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 741.08, ALogP 7.91, HBA 5, HBD 2, PSA 79.9, QED 0.16
Compound (SMILES): CCNC(=O)Cc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: TVMDRXNOEWPGJS-WDYNHAJCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 673.08, ALogP 6.98, HBA 5, HBD 2, PSA 79.9, QED 0.19
Compound (SMILES): CC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: SJSGQQBOEMCRGY-WDYNHAJCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 659.05, ALogP 6.93, HBA 5, HBD 2, PSA 79.9, QED 0.21