lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(C(C)C)no3)ncn1-2
InChIKey: KDGMRQJYYKGVCJ-INIZCTEOSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 373.42, ALogP 3.32, HBA 6, HBD 0, PSA 77.05, QED 0.64
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(CC)no3)ncn1-2
InChIKey: CIEFWAZHWHSMGL-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 359.39, ALogP 2.76, HBA 6, HBD 0, PSA 77.05, QED 0.66
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: KICQPTHJQWBQOI-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 345.36, ALogP 2.5, HBA 6, HBD 0, PSA 77.05, QED 0.63
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#CC[Si](C)(C)C)cc2C1=O
InChIKey: QLWLWJVOROKYAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 423.59
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: HGJUDXDUSGEVOX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 311.34, ALogP 2.28, HBA 5, HBD 0, PSA 64.43, QED 0.82
Compound (SMILES): CCOC(=O)c1ncn2c1[C@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: NUXNKKUXSDGYTN-CYBMUJFWSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.24, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(CC)no3)ncn1-2
InChIKey: OOTAQHRUCFIGFZ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 345.36, ALogP 2.37, HBA 6, HBD 0, PSA 77.05, QED 0.67
Compound (SMILES): CCOC(=O)c1ncn2c1[C@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: UDLTUJYBFNCMJX-GOSISDBHSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.55
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#N)ccc1-2
InChIKey: UGHWRPXZRCYTTI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 310.31, ALogP 1.51, HBA 6, HBD 0, PSA 88.22, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: ZIAVUCXRGWKBBY-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.34, ALogP 4.53, HBA 5, HBD 1, PSA 72.56, QED 0.56
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: KMOIDYHHPHGHBT-MEDUHNTESA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 433.91, ALogP 3.79, HBA 7, HBD 3, PSA 94.14, QED 0.58
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(O)nccc3c2)c2ccccc2N(C)C1=O
InChIKey: SSRHKALLHQVJPY-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 514.53, ALogP 4.35, HBA 5, HBD 2, PSA 94.89, QED 0.41
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCN(C)C3=O)c2ccccc2N(C)C1=O
InChIKey: DIQKJOGLNOHTOX-CBZJRKILSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1884 nM (pChEMBL 5.71999979019165)
Descriptors: MW 530.58, ALogP 3.73, HBA 4, HBD 1, PSA 82.08, QED 0.55
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCC(=O)N3)c2ccccc2N(C)C1=O
InChIKey: DVYFZHIKFCQASK-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 100.6 nM (pChEMBL 7)
Descriptors: MW 516.55, ALogP 3.98, HBA 4, HBD 2, PSA 90.87, QED 0.54
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCCO3)c2ccccc2N(C)C1=O
InChIKey: OMFRRAXMRSWCKR-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 505.52, ALogP 3.87, HBA 5, HBD 1, PSA 80.23, QED 0.57
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCCC3=O)c2ccccc2N(C)C1=O
InChIKey: KDLJOGLRFSSOAE-YMGMXPECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 515.56, ALogP 4.62, HBA 4, HBD 1, PSA 78.84, QED 0.54
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(CC(=O)N(C)C)C1=O
InChIKey: MFCVXKOCPKDPJJ-YMGMXPECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 562.57, ALogP 3.29, HBA 6, HBD 1, PSA 100.54, QED 0.48
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OC(F)(F)O3)c2ccccc2N(C)C1=O
InChIKey: WADIXAKIDBSZAJ-LFPIHBKWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 527.47, ALogP 4.42, HBA 5, HBD 1, PSA 80.23, QED 0.5
Compound (SMILES): COC(=O)CN1C(=O)[C@@H](NC(=O)[C@@H](C)Cc2ccc(F)c(F)c2)N=C(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: DJNHHASAPQZIRO-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 549.53, ALogP 3.37, HBA 7, HBD 1, PSA 106.53, QED 0.45
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2NC1=O
InChIKey: OLFLSCYCOPOYSB-LFPIHBKWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 477.47, ALogP 3.8, HBA 5, HBD 2, PSA 89.02, QED 0.59
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(CC(N)=O)C1=O
InChIKey: RXMOCYUYPYEZFP-QWXGXRTQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 534.52, ALogP 2.68, HBA 6, HBD 2, PSA 123.32, QED 0.48
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC1N=C(c2ccc(C(N)=O)cc2)c2ccccc2N(C)C1=O
InChIKey: XVYHWQOGORTPLY-JMTKMGNOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 490.51, ALogP 3.2, HBA 4, HBD 2, PSA 104.86, QED 0.55
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(CCO)C1=O
InChIKey: CFZFWNSAJHUAEM-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 521.52, ALogP 3.19, HBA 6, HBD 2, PSA 100.46, QED 0.5
Compound (SMILES): CC(=O)CCN1C(=O)[C@@H](NC(=O)[C@@H](C)Cc2ccc(F)c(F)c2)N=C(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: FEZIWNSYTANXFR-YMGMXPECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 547.56, ALogP 4.18, HBA 6, HBD 1, PSA 97.3, QED 0.46
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(C)C1=O
InChIKey: FPHRWTAZSYIACK-ODCWNRFASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 491.49, ALogP 3.83, HBA 5, HBD 1, PSA 80.23, QED 0.59
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(=O)ccoc3c2)c2ccccc2N(C)C1=O
InChIKey: AHSBZPJSUYPXJE-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 515.52, ALogP 4.21, HBA 5, HBD 1, PSA 91.98, QED 0.43
Compound (SMILES): CNC(=O)CN1C(=O)[C@@H](NC(=O)[C@@H](C)Cc2ccc(F)c(F)c2)N=C(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: WQWFZBANPXEBCF-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 548.55, ALogP 2.94, HBA 6, HBD 2, PSA 109.33, QED 0.47
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCC3=O)c2ccccc2N(C)C1=O
InChIKey: IOFFAAZPTYLRCR-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 501.53, ALogP 4.23, HBA 4, HBD 1, PSA 78.84, QED 0.57
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCNC3=O)c2ccccc2N(C)C1=O
InChIKey: HVQJORYFWKZQOB-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 516.55, ALogP 3.39, HBA 4, HBD 2, PSA 90.87, QED 0.54
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(O)nccc3c2)c2ccccc2N(C)C1=O
InChIKey: SSRHKALLHQVJPY-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 514.53, ALogP 4.35, HBA 5, HBD 2, PSA 94.89, QED 0.41
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCN(C)C3=O)c2ccccc2N(C)C1=O
InChIKey: DIQKJOGLNOHTOX-CBZJRKILSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1884 nM (pChEMBL 5.71999979019165)
Descriptors: MW 530.58, ALogP 3.73, HBA 4, HBD 1, PSA 82.08, QED 0.55
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCC(=O)N3)c2ccccc2N(C)C1=O
InChIKey: DVYFZHIKFCQASK-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 100.6 nM (pChEMBL 7)
Descriptors: MW 516.55, ALogP 3.98, HBA 4, HBD 2, PSA 90.87, QED 0.54
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCCO3)c2ccccc2N(C)C1=O
InChIKey: OMFRRAXMRSWCKR-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 505.52, ALogP 3.87, HBA 5, HBD 1, PSA 80.23, QED 0.57
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCCC3=O)c2ccccc2N(C)C1=O
InChIKey: KDLJOGLRFSSOAE-YMGMXPECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 515.56, ALogP 4.62, HBA 4, HBD 1, PSA 78.84, QED 0.54
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(CC(=O)N(C)C)C1=O
InChIKey: MFCVXKOCPKDPJJ-YMGMXPECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 562.57, ALogP 3.29, HBA 6, HBD 1, PSA 100.54, QED 0.48
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OC(F)(F)O3)c2ccccc2N(C)C1=O
InChIKey: WADIXAKIDBSZAJ-LFPIHBKWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 527.47, ALogP 4.42, HBA 5, HBD 1, PSA 80.23, QED 0.5
Compound (SMILES): COC(=O)CN1C(=O)[C@@H](NC(=O)[C@@H](C)Cc2ccc(F)c(F)c2)N=C(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: DJNHHASAPQZIRO-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 549.53, ALogP 3.37, HBA 7, HBD 1, PSA 106.53, QED 0.45
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2NC1=O
InChIKey: OLFLSCYCOPOYSB-LFPIHBKWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 477.47, ALogP 3.8, HBA 5, HBD 2, PSA 89.02, QED 0.59
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(CC(N)=O)C1=O
InChIKey: RXMOCYUYPYEZFP-QWXGXRTQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 534.52, ALogP 2.68, HBA 6, HBD 2, PSA 123.32, QED 0.48
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC1N=C(c2ccc(C(N)=O)cc2)c2ccccc2N(C)C1=O
InChIKey: XVYHWQOGORTPLY-JMTKMGNOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 490.51, ALogP 3.2, HBA 4, HBD 2, PSA 104.86, QED 0.55
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(CCO)C1=O
InChIKey: CFZFWNSAJHUAEM-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 521.52, ALogP 3.19, HBA 6, HBD 2, PSA 100.46, QED 0.5
Compound (SMILES): CC(=O)CCN1C(=O)[C@@H](NC(=O)[C@@H](C)Cc2ccc(F)c(F)c2)N=C(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: FEZIWNSYTANXFR-YMGMXPECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 547.56, ALogP 4.18, HBA 6, HBD 1, PSA 97.3, QED 0.46
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(C)C1=O
InChIKey: FPHRWTAZSYIACK-ODCWNRFASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 491.49, ALogP 3.83, HBA 5, HBD 1, PSA 80.23, QED 0.59
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(=O)ccoc3c2)c2ccccc2N(C)C1=O
InChIKey: AHSBZPJSUYPXJE-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 515.52, ALogP 4.21, HBA 5, HBD 1, PSA 91.98, QED 0.43
Compound (SMILES): CNC(=O)CN1C(=O)[C@@H](NC(=O)[C@@H](C)Cc2ccc(F)c(F)c2)N=C(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: WQWFZBANPXEBCF-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 548.55, ALogP 2.94, HBA 6, HBD 2, PSA 109.33, QED 0.47
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCC3=O)c2ccccc2N(C)C1=O
InChIKey: IOFFAAZPTYLRCR-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 501.53, ALogP 4.23, HBA 4, HBD 1, PSA 78.84, QED 0.57
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCNC3=O)c2ccccc2N(C)C1=O
InChIKey: HVQJORYFWKZQOB-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 516.55, ALogP 3.39, HBA 4, HBD 2, PSA 90.87, QED 0.54
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(O)nccc3c2)c2ccccc2N(C)C1=O
InChIKey: SSRHKALLHQVJPY-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 514.53, ALogP 4.35, HBA 5, HBD 2, PSA 94.89, QED 0.41
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCN(C)C3=O)c2ccccc2N(C)C1=O
InChIKey: DIQKJOGLNOHTOX-CBZJRKILSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1884 nM (pChEMBL 5.71999979019165)
Descriptors: MW 530.58, ALogP 3.73, HBA 4, HBD 1, PSA 82.08, QED 0.55
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCC(=O)N3)c2ccccc2N(C)C1=O
InChIKey: DVYFZHIKFCQASK-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 100.6 nM (pChEMBL 7)
Descriptors: MW 516.55, ALogP 3.98, HBA 4, HBD 2, PSA 90.87, QED 0.54
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCCO3)c2ccccc2N(C)C1=O
InChIKey: OMFRRAXMRSWCKR-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 505.52, ALogP 3.87, HBA 5, HBD 1, PSA 80.23, QED 0.57
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCCC3=O)c2ccccc2N(C)C1=O
InChIKey: KDLJOGLRFSSOAE-YMGMXPECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 515.56, ALogP 4.62, HBA 4, HBD 1, PSA 78.84, QED 0.54
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(CC(=O)N(C)C)C1=O
InChIKey: MFCVXKOCPKDPJJ-YMGMXPECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 562.57, ALogP 3.29, HBA 6, HBD 1, PSA 100.54, QED 0.48
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OC(F)(F)O3)c2ccccc2N(C)C1=O
InChIKey: WADIXAKIDBSZAJ-LFPIHBKWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 527.47, ALogP 4.42, HBA 5, HBD 1, PSA 80.23, QED 0.5
Compound (SMILES): COC(=O)CN1C(=O)[C@@H](NC(=O)[C@@H](C)Cc2ccc(F)c(F)c2)N=C(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: DJNHHASAPQZIRO-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 549.53, ALogP 3.37, HBA 7, HBD 1, PSA 106.53, QED 0.45
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2NC1=O
InChIKey: OLFLSCYCOPOYSB-LFPIHBKWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 477.47, ALogP 3.8, HBA 5, HBD 2, PSA 89.02, QED 0.59
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(CC(N)=O)C1=O
InChIKey: RXMOCYUYPYEZFP-QWXGXRTQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 534.52, ALogP 2.68, HBA 6, HBD 2, PSA 123.32, QED 0.48
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC1N=C(c2ccc(C(N)=O)cc2)c2ccccc2N(C)C1=O
InChIKey: XVYHWQOGORTPLY-JMTKMGNOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 490.51, ALogP 3.2, HBA 4, HBD 2, PSA 104.86, QED 0.55
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(CCO)C1=O
InChIKey: CFZFWNSAJHUAEM-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 521.52, ALogP 3.19, HBA 6, HBD 2, PSA 100.46, QED 0.5
Compound (SMILES): CC(=O)CCN1C(=O)[C@@H](NC(=O)[C@@H](C)Cc2ccc(F)c(F)c2)N=C(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: FEZIWNSYTANXFR-YMGMXPECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 547.56, ALogP 4.18, HBA 6, HBD 1, PSA 97.3, QED 0.46
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(C)C1=O
InChIKey: FPHRWTAZSYIACK-ODCWNRFASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 491.49, ALogP 3.83, HBA 5, HBD 1, PSA 80.23, QED 0.59
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(=O)ccoc3c2)c2ccccc2N(C)C1=O
InChIKey: AHSBZPJSUYPXJE-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 515.52, ALogP 4.21, HBA 5, HBD 1, PSA 91.98, QED 0.43
Compound (SMILES): CNC(=O)CN1C(=O)[C@@H](NC(=O)[C@@H](C)Cc2ccc(F)c(F)c2)N=C(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: WQWFZBANPXEBCF-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 548.55, ALogP 2.94, HBA 6, HBD 2, PSA 109.33, QED 0.47
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCC3=O)c2ccccc2N(C)C1=O
InChIKey: IOFFAAZPTYLRCR-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 501.53, ALogP 4.23, HBA 4, HBD 1, PSA 78.84, QED 0.57
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCNC3=O)c2ccccc2N(C)C1=O
InChIKey: HVQJORYFWKZQOB-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 516.55, ALogP 3.39, HBA 4, HBD 2, PSA 90.87, QED 0.54
Compound (SMILES): COc1cccc2c1C(O)(c1ccc(Cl)cc1)N1CCN=C21
InChIKey: YPRKQXGDPALXAP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NE uptake in HEK cells expressing human noradrenaline transporter (hNET)
Measurement: IC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 314.77, ALogP 2.62, HBA 4, HBD 1, PSA 45.06, QED 0.93
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2cc(Cl)c(Cl)cc2C2=NCCN21
InChIKey: JOBHARMVZDXCRY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat brain
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 353.64, ALogP 3.92, HBA 3, HBD 1, PSA 35.83, QED 0.84
Compound (SMILES): COc1ccc(C2(O)c3ccccc3C3=NCCCN32)cc1
InChIKey: BPGNWJZOLVBWNC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 294.35, ALogP 2.35, HBA 4, HBD 1, PSA 45.06, QED 0.92
Compound (SMILES): Oc1ccc(C2(O)c3ccccc3C3=NCCCN32)cc1
InChIKey: NFNRNOMETYDQMI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NE uptake in HEK cells expressing human noradrenaline transporter (hNET)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 280.33, ALogP 2.05, HBA 4, HBD 2, PSA 56.06, QED 0.84
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccsc1)Oc1ccc(F)cc1-3
InChIKey: MYDJWFCWWHPKCH-FBHDLOMBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor at 10e-12 to 10e-5 M
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 389.5, ALogP 7.05, HBA 3, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): COc1cccc2c1C1=NCCN1C2(O)c1ccc(Cl)cc1
InChIKey: JIVIBEFNFXNPFI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NE uptake in HEK cells expressing human noradrenaline transporter (hNET)
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 314.77, ALogP 2.62, HBA 4, HBD 1, PSA 45.06, QED 0.93
Compound (SMILES): COc1ccc2c(c1)C(O)(c1ccc(Cl)cc1)N1CCN=C21
InChIKey: LCWPWPFSABPKJM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NE uptake in HEK cells expressing human noradrenaline transporter (hNET)
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 314.77, ALogP 2.62, HBA 4, HBD 1, PSA 45.06, QED 0.93
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCC[C@@H]2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-NSHDSACASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: In vitro agonist potency towards Alpha-1B adrenergic receptor in rat spleen
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O
InChIKey: IJHCWGDIGBABKC-GDHOWUIUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 1075.19
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ncccc1C)Oc1ccc(F)cc1-3
InChIKey: MEFYNCWNNHNHMN-QRVIBDJDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor at 10e-12 to 10e-5 M
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 398.48, ALogP 6.69, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccncc1C)Oc1ccc(F)cc1-3
InChIKey: KCVAVMXQQQXOLI-KSEXSDGBSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibitory activity against human Mineralocorticoid receptor
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 398.48, ALogP 6.69, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CCc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: VQFLIHCSQSPSJT-QFEZKATASA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibitory activity against human Mineralocorticoid receptor
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 411.52, ALogP 7.55, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccc(F)cc1-3
InChIKey: HMBNPWKLPBPJMY-CFRMEGHHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor at 10e-12 to 10e-5 M
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 397.49, ALogP 7.3, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1N(C)C)Oc1ccc(F)cc1-3
InChIKey: CWXNSHLNBNLSSS-QFEZKATASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor at 10e-12 to 10e-5 M
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 426.54, ALogP 7.06, HBA 3, HBD 1, PSA 24.5, QED 0.47
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)c(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LOGOEBMHHXYBID-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membranes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 525.31, ALogP -0.01, HBA 10, HBD 5, PSA 160.44, QED 0.23
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1c(F)cccc1-3
InChIKey: LVCVMYKRVFAVCM-UCQKPKSFSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibitory activity against human Mineralocorticoid receptor
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 397.49, ALogP 7.3, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CCOC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: ZIAVUCXRGWKBBY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.34, ALogP 4.53, HBA 5, HBD 1, PSA 72.56, QED 0.56
Compound (SMILES): CC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: RTDFHOPDAYJLII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 303.32, ALogP 4.56, HBA 4, HBD 1, PSA 63.33, QED 0.55
Compound (SMILES): COC(=O)C1C(c2ccc(O)c(O)c2)CC2CCC1N2C
InChIKey: KFDFKTMFADMFFP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RT155 binding in HEK cells expressing human DAT
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 291.35, ALogP 1.84, HBA 5, HBD 2, PSA 70, QED 0.64
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Oc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: PKSFLOGCPXWJIU-MEDUHNTESA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.85, ALogP 3.43, HBA 7, HBD 3, PSA 103.37, QED 0.6
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: KMOIDYHHPHGHBT-MEDUHNTESA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cyclin-dependent kinase 4-cyclin D1
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 433.91, ALogP 3.79, HBA 7, HBD 3, PSA 94.14, QED 0.58
Compound (SMILES): CNC(=O)C12CC1C(n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)C(O)C2O
InChIKey: AGCJNWSEWOWGRS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at Mutant (H272E) human adenosine A3 receptor expressed in COS-7 cells
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 554.78, ALogP 1.73, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): N[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: HDPXLHTWJXNUCC-CTWCOEIASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against H278E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 482.28, ALogP 0.62, HBA 9, HBD 4, PSA 131.34, QED 0.39
Compound (SMILES): CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIKey: MITFXPHMIHQXPI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.73, ALogP 4.34, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CNC[C@H](O)c1cccc(O)c1
InChIKey: SONNWYBIRXJNDC-VIFPVBQESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: In vitro agonist potency towards Alpha-1B adrenergic receptor in rat spleen
Measurement: EC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 167.21, ALogP 0.65, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): C[C@H]1C2CCCC1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: FJRARMQVERMSNJ-NWLLBJEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [35S]GTP-gamma-S, binding in guinea pig caudate stimulated by DAMGO (Opioid receptor mu 1)
Measurement: Ki = 0.338 nM (pChEMBL 9.470000267028809)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O
InChIKey: BMLIIPOXVWESJG-LMBCONBSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase assessed as inhibition constant for free enzyme-inhibitor complex by measuring reduction in dopachrome formation using L-Tyrosine substrate by UV-Vis spectrophotometry
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 482.44, ALogP 2.4, HBA 10, HBD 6, PSA 166.14, QED 0.33
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C(C)O)C3=CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: BOQKRCLAJMWJDG-ZHLGQSRNSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-coA Reductase enzyme in chinese hamster ovary cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 458.77, ALogP 7.78, HBA 2, HBD 2, PSA 40.46, QED 0.4
Compound (SMILES): CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Br)cn2)c1O
InChIKey: VRAJWAGCJIXJHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.25, ALogP 3.96, HBA 4, HBD 3, PSA 91.32, QED 0.64
Compound (SMILES): NCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XZUQLQNOMFGRFJ-FLNNQWSLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against H278D human adenosine A2A receptor stably transfected in CHO cells using [3H]- ZM-241385 as radioligand.
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 323.31, ALogP -2.9, HBA 10, HBD 5, PSA 174.43, QED 0.4
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIKey: ZISXJFRVMXBXDD-NBVRZTHBSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against retinoic Acid alpha receptors co-transfected into CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.57, ALogP 7.42, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CP(=O)(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: RXTAVSNCEWWPED-LUQOTIDNSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: In vitro binding at prostanoid IP receptor using [3H]iloprost as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.47, ALogP 2.97, HBA 5, HBD 4, PSA 107.22, QED 0.25
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1
InChIKey: NTSBZVCEIVPKBJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.17, ALogP 3.49, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCC[PH](=O)O)[C@@H](O)C[C@H]1O
InChIKey: AVGLHCULUVOTRL-LYDKCQJDSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: In vitro binding at prostanoid IP receptor using [3H]iloprost as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.46, ALogP 3.04, HBA 4, HBD 4, PSA 97.99, QED 0.24
Compound (SMILES): C[N+]1(C)CCN(c2ccccc2)CC1
InChIKey: MKGIQRNAGSSHRV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 191.3, ALogP 1.58, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Cl)cn2)c1O
InChIKey: LSOMQLHUCGDDFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 377.8, ALogP 3.85, HBA 4, HBD 3, PSA 91.32, QED 0.69
Compound (SMILES): COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
InChIKey: WUADCCWRTIWANL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CO[C@@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]23C1
InChIKey: ALSKYCOJJPXPFS-CZUORRHYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta2
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3csc(C#N)c3)cc21
InChIKey: QASVQWYKHBDCLY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Cross-reactivity as binding to human glucocorticoid receptor (hGR)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 280.4, ALogP 4.89, HBA 3, HBD 1, PSA 35.82, QED 0.81
Compound (SMILES): Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)CC(C)(C)N2
InChIKey: RSVKCRGCARHPAC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 296.44, ALogP 5.29, HBA 3, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3sc(C#N)cc3C)cc21
InChIKey: CJZROCCAPJVVQO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Cross-reactivity as binding to human mineralocorticoid receptor (hMR)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 294.42, ALogP 5.2, HBA 3, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): CC(N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibitory constant against cloned human 5-hydroxytryptamine 2B receptor using with [125I]- DOI radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): C[C@H](N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant against cloned human 5-hydroxytryptamine 2C receptor using with [125I]- DOI radioligand
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): C[C@@H](N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant against cloned human 5-hydroxytryptamine 2C receptor using with [125I]- DOI radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): CC(N)Cc1cn(C)c2ccc3c(c12)CCCO3
InChIKey: HPEOSNKVEAJRAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibitory constant against cloned human 5-hydroxytryptamine 2B receptor using with [125I]- DOI radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 244.34, ALogP 2.39, HBA 3, HBD 1, PSA 40.18, QED 0.88
Compound (SMILES): CCCC(=O)NC(CCc1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)CCC
InChIKey: DGAACZPYHKOXDE-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 564.77, ALogP 5.94, HBA 5, HBD 2, PSA 101.57, QED 0.19
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccccc1)C(CCc1ccccc1)NC(=O)c1ccccc1
InChIKey: AZTARPFJXYNPTC-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 632.8, ALogP 6.97, HBA 5, HBD 2, PSA 101.57, QED 0.12
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21
InChIKey: SSQJFGMEZBFMNV-PMACEKPBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 binding to Cannabinoid receptor 1 in rat brain membranes
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccsc1)Oc1ccc(F)cc1-3
InChIKey: MYDJWFCWWHPKCH-FBHDLOMBSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibitory activity against human Mineralocorticoid receptor
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 389.5, ALogP 7.05, HBA 3, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCC[C@@H]2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-NSHDSACASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro agonist potency towards Alpha-1D adrenergic receptor in rat aorta
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O
InChIKey: IJHCWGDIGBABKC-GDHOWUIUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1075.19
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)c(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LOGOEBMHHXYBID-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity to rat adenosine A3 receptor measured by radioligand binding assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 525.31, ALogP -0.01, HBA 10, HBD 5, PSA 160.44, QED 0.23
Compound (SMILES): CC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: RTDFHOPDAYJLII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 303.32, ALogP 4.56, HBA 4, HBD 1, PSA 63.33, QED 0.55
Compound (SMILES): COC(=O)C1C(c2ccc(O)c(O)c2)CC2CCC1N2C
InChIKey: KFDFKTMFADMFFP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake in HEK cells expressing human DAT
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 291.35, ALogP 1.84, HBA 5, HBD 2, PSA 70, QED 0.64
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Oc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: PKSFLOGCPXWJIU-MEDUHNTESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human GST-tagged CDK2/cyclinE expressed in baculovirus after 45 mins in presence of [gamma-33P]ATP by liquid scintillation counting analysis
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 417.85, ALogP 3.43, HBA 7, HBD 3, PSA 103.37, QED 0.6
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: KMOIDYHHPHGHBT-MEDUHNTESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 433.91, ALogP 3.79, HBA 7, HBD 3, PSA 94.14, QED 0.58
Compound (SMILES): N[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: HDPXLHTWJXNUCC-CTWCOEIASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 482.28, ALogP 0.62, HBA 9, HBD 4, PSA 131.34, QED 0.39