lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
InChIKey: ASWVTGNCAZCNNR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): O=Cc1cccc(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c1
InChIKey: HPTAYLDQFBSRPO-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 575.47, ALogP 4.44, HBA 5, HBD 2, PSA 120.85, QED 0.36
Compound (SMILES): O=Cc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: MMYBBVWYPAIKBK-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 575.47, ALogP 4.44, HBA 5, HBD 2, PSA 120.85, QED 0.36
Compound (SMILES): NC(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: JFSVPFIOVGIBHH-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 590.49, ALogP 3.72, HBA 5, HBD 3, PSA 146.87, QED 0.35
Compound (SMILES): O=Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)cc1
InChIKey: GRIXHDLHYDUGHP-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 575.47, ALogP 4.44, HBA 5, HBD 2, PSA 120.85, QED 0.36
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccc(F)cc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: XHCXORPSNPUSKF-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 565.45, ALogP 4.76, HBA 4, HBD 2, PSA 103.78, QED 0.41
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2F)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: PWMAEWNRSJGUGQ-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 565.45, ALogP 4.76, HBA 4, HBD 2, PSA 103.78, QED 0.41
Compound (SMILES): CSc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: FILAPYMFTPTZNJ-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 593.55, ALogP 5.35, HBA 5, HBD 2, PSA 103.78, QED 0.32
Compound (SMILES): COC(=O)c1cccc(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c1
InChIKey: HLDVFPCKENBYRZ-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 605.5, ALogP 4.41, HBA 6, HBD 2, PSA 130.08, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIKey: BNDNILUNXYAYLK-PMACEKPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.42, ALogP 3.87, HBA 4, HBD 2, PSA 103.78, QED 0.57
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccn3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: LUQNTQZWQQXMQY-OZXSUGGESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 562.48, ALogP 4.41, HBA 5, HBD 2, PSA 116.67, QED 0.42
Compound (SMILES): CSc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: SATRONDTGPPWOY-CUBQBAPOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 607.58, ALogP 5.74, HBA 5, HBD 2, PSA 103.78, QED 0.3
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3c(O)cccc3O)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: OYRUZFJXLJQJNA-IDISGSTGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 593.49, ALogP 4.43, HBA 6, HBD 4, PSA 144.24, QED 0.3
Compound (SMILES): COc1cccc(C#N)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: UKDPVOZZLJCIKT-OUTSHDOLSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 616.52, ALogP 4.9, HBA 6, HBD 2, PSA 136.8, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3S(C)(=O)=O)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZNLSNWBYZFYQKK-CUBQBAPOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 639.58, ALogP 4.42, HBA 6, HBD 2, PSA 137.92, QED 0.35
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ncccc3C#N)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: BFLDDNSQCPEXPM-HOFKKMOUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 587.49, ALogP 4.28, HBA 6, HBD 2, PSA 140.46, QED 0.4
Compound (SMILES): c1cnc2cc([C@H]3CCCN3)oc2c1
InChIKey: QULUBEZVAACGFX-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Tested for functional activity against neuronal nicotinic acetylcholine receptor(nAChR) expressed in K177 cells using isotopic rubidium efflux assay.
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 188.23, ALogP 2.25, HBA 3, HBD 1, PSA 38.06, QED 0.75
Compound (SMILES): CN1CCC[C@H]1c1cc2ncccc2o1
InChIKey: BJFLPKJLIFUESE-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Tested for functional activity against neuronal nicotinic acetylcholine receptor(nAChR) expressed in K177 cells using isotopic rubidium efflux assay.
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 202.26, ALogP 2.59, HBA 3, HBD 0, PSA 29.27, QED 0.71
Compound (SMILES): O=C(O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: CQLHRAHQMMCYBN-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 521.42, ALogP 4.11, HBA 4, HBD 2, PSA 103.78, QED 0.49
Compound (SMILES): Cc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: GKBOWSGQVIXZHX-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 561.49, ALogP 4.93, HBA 4, HBD 2, PSA 103.78, QED 0.41
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: HQJUSSKANCDJDV-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 605.5, ALogP 4.41, HBA 6, HBD 2, PSA 130.08, QED 0.35
Compound (SMILES): O=C(O)c1cccc(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c1
InChIKey: KAGRGOJSNNEPTP-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 591.47, ALogP 4.32, HBA 5, HBD 3, PSA 141.08, QED 0.34
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: ZLSOUAKIYFWGAA-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 591.47, ALogP 4.32, HBA 5, HBD 3, PSA 141.08, QED 0.34
Compound (SMILES): Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)cc1
InChIKey: QGKYFEGJAYKPGL-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 561.49, ALogP 4.93, HBA 4, HBD 2, PSA 103.78, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: HBHMXAWUVLNJOM-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 625.55, ALogP 4.03, HBA 6, HBD 2, PSA 137.92, QED 0.37
Compound (SMILES): CN(C)C(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: BBLPBZKWFCDYOO-UIOOFZCWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 618.54, ALogP 4.33, HBA 5, HBD 2, PSA 124.09, QED 0.37
Compound (SMILES): CNC(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: RZDYGMVWRQQDRU-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 604.51, ALogP 3.99, HBA 5, HBD 3, PSA 132.88, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)cc1OC
InChIKey: PMVWESVPNZPORP-SVBPBHIXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 574.66, ALogP 3.78, HBA 6, HBD 2, PSA 122.24, QED 0.31
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: BRZKFEHVZLVFIJ-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 547.46, ALogP 4.63, HBA 4, HBD 2, PSA 103.78, QED 0.43
Compound (SMILES): N#Cc1cccc(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c1
InChIKey: QPZMNXQBHCXEKU-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 572.47, ALogP 4.5, HBA 5, HBD 2, PSA 127.57, QED 0.41
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: RNWJDKPVADJMJR-CUBQBAPOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 591.51, ALogP 5.02, HBA 5, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc1OC
InChIKey: HBIOMAPVVGQHSB-OALUTQOASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 533.61, ALogP 0.44, HBA 7, HBD 4, PSA 186.64, QED 0.18
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: DRSJLVGDSNWQBI-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 474.34, ALogP 5.1, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): CC(C)C(=O)Oc1cccc(OC(=O)C(C)C)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: ZYGZRMMSJAKXOS-UXCMTWRGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 733.67, ALogP 6.14, HBA 8, HBD 2, PSA 156.38, QED 0.16
Compound (SMILES): CN(C)C(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: WTUXQGQYRAGZCP-YZNIXAGQSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 632.57, ALogP 4.72, HBA 5, HBD 2, PSA 124.09, QED 0.35
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3C(N)=O)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: WOZSUXNJFSSYJW-CUBQBAPOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 604.51, ALogP 4.11, HBA 5, HBD 3, PSA 146.87, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1OC
InChIKey: TYIDYBZZZABWAM-ROUUACIJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]-VCAM-Ig binding to VLA-4 integrin of human Jurkat cells
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 506.53, ALogP 1.25, HBA 7, HBD 3, PSA 159.54, QED 0.43
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3cc(C#N)ccc3F)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: VOKWLPMZPWNTFX-LSYYVWMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 604.49, ALogP 5.03, HBA 5, HBD 2, PSA 127.57, QED 0.37
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3nc[nH]n3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: CELGRUOLPJJNJO-CVDCTZTESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 552.44, ALogP 3.13, HBA 6, HBD 3, PSA 145.35, QED 0.39
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3cccc4cc[nH]c34)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: NEHVNFYXIGYVRB-SVEHJYQDSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 600.52, ALogP 5.5, HBA 4, HBD 3, PSA 119.57, QED 0.25
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3cccnc3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: GDSMXSYVAAVCRV-OZXSUGGESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 562.48, ALogP 4.41, HBA 5, HBD 2, PSA 116.67, QED 0.42
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3nccs3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: BNIJMUVCQMIEQC-RDPSFJRHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 568.5, ALogP 4.47, HBA 6, HBD 2, PSA 116.67, QED 0.41
Compound (SMILES): COc1cccnc1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: KFNKHVGWGQDFPY-CUNXSJBXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 592.5, ALogP 4.42, HBA 6, HBD 2, PSA 125.9, QED 0.38
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: NYEPXWPYFSDIDX-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 607.51, ALogP 4.64, HBA 6, HBD 2, PSA 122.24, QED 0.34
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3cccc(C#N)c3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: XXMAAHCJSQLUJD-LSYYVWMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 586.5, ALogP 4.89, HBA 5, HBD 2, PSA 127.57, QED 0.39
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3F)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: QLSFJHYLUVSHEA-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 579.48, ALogP 5.15, HBA 4, HBD 2, PSA 103.78, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3C#N)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: KFMZAEHOOJXIHH-LSYYVWMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 586.5, ALogP 4.89, HBA 5, HBD 2, PSA 127.57, QED 0.39
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: WDFAWDSVCKYRQT-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 595.93, ALogP 5.67, HBA 4, HBD 2, PSA 103.78, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)O
InChIKey: UIQZHYNNPYXEGY-PMACEKPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to Alpha-4 beta-1 (VLA-4) of Jurkat cells
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 490.58, ALogP 2.58, HBA 6, HBD 2, PSA 122.24, QED 0.52
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)O
InChIKey: WLZSVQHSFOCZDE-GJZGRUSLSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 428.51, ALogP 1.62, HBA 6, HBD 2, PSA 122.24, QED 0.58
Compound (SMILES): Cc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: XUNKRLKCJXEWLI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 262.32, ALogP 3.59, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccn3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: LUQNTQZWQQXMQY-OZXSUGGESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 562.48, ALogP 4.41, HBA 5, HBD 2, PSA 116.67, QED 0.42
Compound (SMILES): CSc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: SATRONDTGPPWOY-CUBQBAPOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 78.25 nM (pChEMBL 7.110000133514404)
Descriptors: MW 607.58, ALogP 5.74, HBA 5, HBD 2, PSA 103.78, QED 0.3
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3c(O)cccc3O)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: OYRUZFJXLJQJNA-IDISGSTGSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 669.9 nM (pChEMBL 6.170000076293945)
Descriptors: MW 593.49, ALogP 4.43, HBA 6, HBD 4, PSA 144.24, QED 0.3
Compound (SMILES): COc1cccc(C#N)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: UKDPVOZZLJCIKT-OUTSHDOLSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 616.52, ALogP 4.9, HBA 6, HBD 2, PSA 136.8, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3S(C)(=O)=O)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZNLSNWBYZFYQKK-CUBQBAPOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 639.58, ALogP 4.42, HBA 6, HBD 2, PSA 137.92, QED 0.35
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: RNWJDKPVADJMJR-CUBQBAPOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 591.51, ALogP 5.02, HBA 5, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: DRSJLVGDSNWQBI-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 474.34, ALogP 5.1, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): CC(C)C(=O)Oc1cccc(OC(=O)C(C)C)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: ZYGZRMMSJAKXOS-UXCMTWRGSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 3551.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 733.67, ALogP 6.14, HBA 8, HBD 2, PSA 156.38, QED 0.16
Compound (SMILES): CN(C)C(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: WTUXQGQYRAGZCP-YZNIXAGQSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 632.57, ALogP 4.72, HBA 5, HBD 2, PSA 124.09, QED 0.35
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3C(N)=O)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: WOZSUXNJFSSYJW-CUBQBAPOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 24.32 nM (pChEMBL 7.610000133514404)
Descriptors: MW 604.51, ALogP 4.11, HBA 5, HBD 3, PSA 146.87, QED 0.34
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3cc(C#N)ccc3F)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: VOKWLPMZPWNTFX-LSYYVWMOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 1235 nM (pChEMBL 5.909999847412109)
Descriptors: MW 604.49, ALogP 5.03, HBA 5, HBD 2, PSA 127.57, QED 0.37
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3nc[nH]n3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: CELGRUOLPJJNJO-CVDCTZTESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 948.8 nM (pChEMBL 6.019999980926514)
Descriptors: MW 552.44, ALogP 3.13, HBA 6, HBD 3, PSA 145.35, QED 0.39
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3cccc4cc[nH]c34)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: NEHVNFYXIGYVRB-SVEHJYQDSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 600.52, ALogP 5.5, HBA 4, HBD 3, PSA 119.57, QED 0.25
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3cccnc3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: GDSMXSYVAAVCRV-OZXSUGGESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 562.48, ALogP 4.41, HBA 5, HBD 2, PSA 116.67, QED 0.42
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3nccs3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: BNIJMUVCQMIEQC-RDPSFJRHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 568.5, ALogP 4.47, HBA 6, HBD 2, PSA 116.67, QED 0.41
Compound (SMILES): COc1cccnc1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: KFNKHVGWGQDFPY-CUNXSJBXSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 592.5, ALogP 4.42, HBA 6, HBD 2, PSA 125.9, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3cccc(C#N)c3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: XXMAAHCJSQLUJD-LSYYVWMOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 1140.8 nM (pChEMBL 5.940000057220459)
Descriptors: MW 586.5, ALogP 4.89, HBA 5, HBD 2, PSA 127.57, QED 0.39
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3F)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: QLSFJHYLUVSHEA-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 579.48, ALogP 5.15, HBA 4, HBD 2, PSA 103.78, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3C#N)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: KFMZAEHOOJXIHH-LSYYVWMOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 344.5 nM (pChEMBL 6.460000038146973)
Descriptors: MW 586.5, ALogP 4.89, HBA 5, HBD 2, PSA 127.57, QED 0.39
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: WDFAWDSVCKYRQT-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 595.93, ALogP 5.67, HBA 4, HBD 2, PSA 103.78, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)O
InChIKey: UIQZHYNNPYXEGY-PMACEKPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 integrin of human Jurkat cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 490.58, ALogP 2.58, HBA 6, HBD 2, PSA 122.24, QED 0.52
Compound (SMILES): NC(=O)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: ANUWWIQYOYPMTQ-VIZOYTHASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using substrate measured after 60 mins by Alphalisa assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 263.68, ALogP 2.6, HBA 3, HBD 2, PSA 80.62, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: DRSJLVGDSNWQBI-SFHVURJKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 474.34, ALogP 5.1, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Integrin alpha-4-beta-1-mediated adhesion in human jurkat cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: DRSJLVGDSNWQBI-SFHVURJKSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM binding to integrin alpha4beta1 by human whole blood assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 474.34, ALogP 5.1, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): CC(C)(C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)c1ccccc1
InChIKey: ACRISRQBBKJCTH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for its secondary binding affinity to human TP receptors by using Aequorin luminescence-based functional calcium assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 614.77, ALogP 7.08, HBA 4, HBD 1, PSA 83.55, QED 0.21
Compound (SMILES): CC(C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)c1ccccc1
InChIKey: AWTBWGONODQBEZ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for its secondary binding affinity to human TP receptors by using Aequorin luminescence-based functional calcium assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 600.74, ALogP 6.91, HBA 4, HBD 1, PSA 83.55, QED 0.22
Compound (SMILES): CC/C(=N\N=C(\N)S)c1cccc(Br)c1
InChIKey: WBIKZQWGHHXZTG-UKTHLTGXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as substrate preincubated for 5 mins followed by substrate addition by spectrofluorometry analysis
Measurement: IC50 = 176.2 nM (pChEMBL 6.75)
Descriptors: MW 286.2, ALogP 2.81, HBA 2, HBD 2, PSA 50.74, QED 0.38
Compound (SMILES): O=C1/C(=C/c2ccncc2)CCc2ccccc21
InChIKey: BMJBYWJCQGXHFI-SDNWHVSQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory activity against Cytochrome P450 19A1 using human placental microsomes.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): CC(C)(Cc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: NWQOANIBSHSVLA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for its secondary binding affinity to human TP receptors by using Aequorin luminescence-based functional calcium assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 628.79, ALogP 7.37, HBA 4, HBD 1, PSA 83.55, QED 0.19
Compound (SMILES): CN(CCc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: LBGFGHRPRLDYOY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for its secondary binding affinity to human TP receptors by using Aequorin luminescence-based functional calcium assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 629.78, ALogP 6.87, HBA 4, HBD 1, PSA 86.79, QED 0.2
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)C(F)(F)F
InChIKey: SOJGXPSMVNTNQL-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Binding affinity for fatty acid amide hydrolase
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 334.47, ALogP 7.16, HBA 1, HBD 0, PSA 17.07, QED 0.23
Compound (SMILES): CO[C@](C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)(c1ccccc1)C(F)(F)F
InChIKey: UYLHHOUQHGFIQB-QNGWXLTQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for its secondary binding affinity to human TP receptors by using Aequorin luminescence-based functional calcium assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 684.74, ALogP 7.21, HBA 5, HBD 1, PSA 92.78, QED 0.19
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2A receptor(AR).
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 1419 nM (pChEMBL 5.849999904632568)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): C/C(=N\N=C(\N)S)c1ccc(Cl)s1
InChIKey: APCFEGJUKJTYCB-ONNFQVAWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 233.75, ALogP 2.37, HBA 3, HBD 2, PSA 50.74, QED 0.35
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 10322.5 nM (pChEMBL 4.989999771118164)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): O=C(O)c1ccc(O)cc1O
InChIKey: UIAFKZKHHVMJGS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2csc3cc(F)ccc23)CC1
InChIKey: IWOQWCKSTOAOMQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for in vitro binding affinity towards Dopamine receptor D2 in rat striatum using [3H]- spiperone as radioligand
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 435.63, ALogP 4.64, HBA 5, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): N=C(N)c1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: QPPHMYQNDNAZMQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human recombinant factor 10a using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 351.45, ALogP 2.76, HBA 3, HBD 4, PSA 94.24, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2
InChIKey: XHLHZPFSBCZVEA-HOFKKMOUSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A-adrenergic receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: WZOMJNATDSYQHS-ZPWQMVEJSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: JWYUBODPEUBFLH-FSTMKDAKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D4
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): NCCCCc1c[nH]cn1
InChIKey: VJSUMPPMFYQOMP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity against human H3 receptor as measured by CRE-mediated beta galactosidase reporter gene assay in forskolin-stimulated SK-N-MC cells
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 139.2, ALogP 0.69, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): C#CCN1CCCC1(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: BHBGOKVZFAQJAD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human Matrix metalloprotease-2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 414.48, ALogP 2.23, HBA 6, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): Fc1ccc2c(c1)CC(CC1CN=CN1)C2
InChIKey: HBMJQYDGBNSZMC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 218.28, ALogP 1.93, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2
InChIKey: YMYZKGIHGMHZDL-WDAWEKNVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]-nisoxetine binding to Norepinephrine transporter from rat cortex
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): CC/C(=N\N=C(\N)S)c1cccc(Br)c1
InChIKey: WBIKZQWGHHXZTG-UKTHLTGXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-FR-AMC as substrate preincubated for 20 mins followed by substrate addition and measured for 45 mins by fluorescence analysis
Measurement: IC50 = 176.2 nM (pChEMBL 6.75)
Descriptors: MW 286.2, ALogP 2.81, HBA 2, HBD 2, PSA 50.74, QED 0.38