lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)C1CCN(C(=O)C(Sc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)c2ccccc2)CC1
InChIKey: DGNIAKAILQEBDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of C-terminal 6-His tagged human Chk1 by HTRF assay in presence of 0.1 mM ATP
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 533.05, ALogP 4.6, HBA 6, HBD 1, PSA 98.29, QED 0.29
Compound (SMILES): CC(C)CC(Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCC(C(N)=O)CC1
InChIKey: KZFCYACFIHBHBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of C-terminal 6-His tagged human Chk1 by HTRF assay in presence of 0.1 mM ATP
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 513.06, ALogP 4.27, HBA 6, HBD 1, PSA 98.29, QED 0.38
Compound (SMILES): CCCCC(Sc1nc2c(O)cccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCC(C(N)=O)CC1
InChIKey: QUXPGMZPWUFDOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of C-terminal 6-His tagged human Chk1 by HTRF assay in presence of 0.1 mM ATP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 529.06, ALogP 4.12, HBA 7, HBD 2, PSA 118.52, QED 0.34
Compound (SMILES): CCCCC(Sc1nc2c(OC)cccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCC(C(N)=O)CC1
InChIKey: AIXMMGHSAMRCGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of C-terminal 6-His tagged human Chk1 by HTRF assay in presence of 0.1 mM ATP
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 543.09, ALogP 4.42, HBA 7, HBD 1, PSA 107.52, QED 0.32
Compound (SMILES): CCCC[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCC[C@]2(CCCNC2)C1
InChIKey: GMBUMIBZLYNLLU-IRPSRAIASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of C-terminal 6-His tagged human Chk1 by HTRF assay in presence of 0.1 mM ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 539.15, ALogP 5.68, HBA 6, HBD 1, PSA 67.23, QED 0.31
Compound (SMILES): O=C1N(CCNC2CC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: PHEIVMXYEVVNHK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 549.55, ALogP 5.98, HBA 4, HBD 1, PSA 38.82, QED 0.38
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCc1c[nH]c2ccccc12
InChIKey: NXGXYFWRVCUKFN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 380.92, ALogP 4.88, HBA 2, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)C1
InChIKey: PVPFHWKNLSESPB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 2874 nM (pChEMBL 5.539999961853027)
Descriptors: MW 326.83, ALogP 3.91, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCc2c[nH]c3ccccc23)C1
InChIKey: PRUAALOHVVCQPZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 3074 nM (pChEMBL 5.510000228881836)
Descriptors: MW 340.85, ALogP 3.96, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): Clc1ccc(N2CCCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: OLRDLGNPSAUGKS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 340.86, ALogP 3.93, HBA 3, HBD 1, PSA 35.16, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCn1cc(COC(=O)/C=C/c2ccc(O)c(O)c2)nn1
InChIKey: PDDFHNASJYTIQF-FCXRPNKRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5LOX expressed in HEK293 cells
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 467.43, ALogP 2.11, HBA 11, HBD 4, PSA 164.23, QED 0.21
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCc1cn(CC(CO)(Cn2cc(COC(=O)/C=C/c3ccc(O)c(O)c3)nn2)Cn2cc(COC(=O)/C=C/c3ccc(O)c(O)c3)nn2)nn1
InChIKey: QNIUSFFOWAISNA-ZDLWVMOESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5LOX expressed in HEK293 cells
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 865.81, ALogP 2.34, HBA 22, HBD 7, PSA 312.64, QED 0.03
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCc1cn(CC(Cn2cc(COC(=O)/C=C/c3ccc(O)c(O)c3)nn2)(Cn2cc(COC(=O)/C=C/c3ccc(O)c(O)c3)nn2)Cn2cc(COC(=O)/C=C/c3ccc(O)c(O)c3)nn2)nn1
InChIKey: WIKBTBIYBOPYGU-KYHVQOAOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5LOX expressed in HEK293 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1109.04
Compound (SMILES): O=S(=O)(c1ccccc1)c1cccc2oc(N3CCNCC3)nc12
InChIKey: JDESGJUPIXKIGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 343.41, ALogP 2.07, HBA 6, HBD 1, PSA 75.44, QED 0.78
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1cccc2oc(N3CCNCC3)nc12
InChIKey: XLODRHINUUOPLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 361.4, ALogP 2.21, HBA 6, HBD 1, PSA 75.44, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)c1cccc2oc(N3CCNCC3)nc12
InChIKey: CRTPIZUFXGCATK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 411.4, ALogP 3.09, HBA 6, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): COc1cccc(S(=O)(=O)c2cccc3oc(N4CCNCC4)nc23)c1
InChIKey: JEGFNIPTHRCNHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 373.43, ALogP 2.08, HBA 7, HBD 1, PSA 84.67, QED 0.75
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Cl)c1cccc2oc(N3CCNCC3)nc12
InChIKey: LVODYRRCDSJHFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.3, ALogP 3.38, HBA 6, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1cccc2oc(N3CCNCC3)nc12
InChIKey: UADPBBCFLSQPJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 393.47, ALogP 3.22, HBA 6, HBD 1, PSA 75.44, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc2oc(N3CCNCC3)nc2c1)c1cccc2ccccc12
InChIKey: DLJBWYFUGPKXID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 393.47, ALogP 3.22, HBA 6, HBD 1, PSA 75.44, QED 0.58
Compound (SMILES): CCN1CCN(c2nc3c(S(=O)(=O)c4cccc5ccccc45)cccc3o2)CC1
InChIKey: QLSHLXSLTKMHKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.52, ALogP 3.96, HBA 6, HBD 0, PSA 66.65, QED 0.5
Compound (SMILES): CCCN1CCN(c2nc3c(S(=O)(=O)c4cccc5ccccc45)cccc3o2)CC1
InChIKey: XYXYOPRXQGBKFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 435.55, ALogP 4.35, HBA 6, HBD 0, PSA 66.65, QED 0.46
Compound (SMILES): CC(C)N1CCN(c2nc3c(S(=O)(=O)c4cccc5ccccc45)cccc3o2)CC1
InChIKey: RZSRDRPXXPEKAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 435.55, ALogP 4.34, HBA 6, HBD 0, PSA 66.65, QED 0.47
Compound (SMILES): CCCCN1CCN(c2nc3c(S(=O)(=O)c4cccc5ccccc45)cccc3o2)CC1
InChIKey: SSPHHUZKUKGDFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 449.58, ALogP 4.74, HBA 6, HBD 0, PSA 66.65, QED 0.42
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1cccc2oc(N3CCN(C4CCCC4)CC3)nc12
InChIKey: RFATTWZKBOOSAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 461.59, ALogP 4.88, HBA 6, HBD 0, PSA 66.65, QED 0.43
Compound (SMILES): CCCCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)N1CCC(C(N)=O)CC1
InChIKey: BBSWOAJSCKRJDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of C-terminal 6-His tagged human Chk1 by HTRF assay in presence of 0.1 mM ATP
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 478.62, ALogP 3.76, HBA 6, HBD 1, PSA 98.29, QED 0.39
Compound (SMILES): CCCCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)NC1CCCCC1
InChIKey: IWCYUGVZRFNYJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of C-terminal 6-His tagged human Chk1 by HTRF assay in presence of 0.1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.62, ALogP 5.49, HBA 5, HBD 1, PSA 63.99, QED 0.37
Compound (SMILES): CCCCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)N1CCN(c2ccccc2)CC1
InChIKey: ZIPHKHWXCRZEOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of C-terminal 6-His tagged human Chk1 by HTRF assay in presence of 0.1 mM ATP
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 512.68, ALogP 5.39, HBA 6, HBD 0, PSA 58.44, QED 0.23
Compound (SMILES): CCCCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)N1CCS(=O)(=O)CC1
InChIKey: PJGVUHJHLMESCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of C-terminal 6-His tagged human Chk1 by HTRF assay in presence of 0.1 mM ATP
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 485.63, ALogP 3.29, HBA 7, HBD 0, PSA 89.34, QED 0.38
Compound (SMILES): CCCCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)N1CCCC2(CCCNC2)C1
InChIKey: AROUWIMOXIPEQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of C-terminal 6-His tagged human Chk1 by HTRF assay in presence of 0.1 mM ATP
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 504.7, ALogP 5.03, HBA 6, HBD 1, PSA 67.23, QED 0.36
Compound (SMILES): CCCCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)N1CCC(c2ccccc2)(c2ccccc2)CC1
InChIKey: DXGYCOMKUQYCRH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of C-terminal 6-His tagged human Chk1 by HTRF assay in presence of 0.1 mM ATP
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 587.79, ALogP 7.65, HBA 5, HBD 0, PSA 55.2, QED 0.13
Compound (SMILES): CC(C)C(Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCC(C(N)=O)CC1
InChIKey: SUWSFRSFEFENNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of C-terminal 6-His tagged human Chk1 by HTRF assay in presence of 0.1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.04, ALogP 3.88, HBA 6, HBD 1, PSA 98.29, QED 0.41
Compound (SMILES): CCCCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1Cl)C(=O)N1CCC(C(N)=O)CC1
InChIKey: VZBUCJBHCCMKPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of C-terminal 6-His tagged human Chk1 by HTRF assay in presence of 0.1 mM ATP
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 513.06, ALogP 4.41, HBA 6, HBD 1, PSA 98.29, QED 0.36
Compound (SMILES): CCCCC(Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)C(=O)N1CCC(C(N)=O)CC1
InChIKey: YBZCZKFUQMQHFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of C-terminal 6-His tagged human Chk1 by HTRF assay in presence of 0.1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.06, ALogP 4.41, HBA 6, HBD 1, PSA 98.29, QED 0.36
Compound (SMILES): CCCCC(Sc1nc2cccc(C)c2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCC(C(N)=O)CC1
InChIKey: IUJIPOBUJIZKQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of C-terminal 6-His tagged human Chk1 by HTRF assay in presence of 0.1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 527.09, ALogP 4.72, HBA 6, HBD 1, PSA 98.29, QED 0.34
Compound (SMILES): CCCCC(Sc1nc2cc(C)ccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCC(C(N)=O)CC1
InChIKey: XCYMPJXSFBHPNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of C-terminal 6-His tagged human Chk1 by HTRF assay in presence of 0.1 mM ATP
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 527.09, ALogP 4.72, HBA 6, HBD 1, PSA 98.29, QED 0.34
Compound (SMILES): CCCCC(Sc1nc2c(C)cccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCC(C(N)=O)CC1
InChIKey: NMVKVCNSEJEHAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of C-terminal 6-His tagged human Chk1 by HTRF assay in presence of 0.1 mM ATP
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 527.09, ALogP 4.72, HBA 6, HBD 1, PSA 98.29, QED 0.34
Compound (SMILES): O=C(CN1C2CCC1CC(O)(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
InChIKey: QYKWQRAFIZLFAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 1231 nM (pChEMBL 5.909999847412109)
Descriptors: MW 373.86, ALogP 4.18, HBA 3, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2Cc1ccc(F)cc1
InChIKey: UTSVFENYHGEOSM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 345.85, ALogP 4.49, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2Cc1c[nH]c2ncccc12
InChIKey: CASUKCWJIMZQFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 367.88, ALogP 4.23, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): Clc1ccc(N2CCC3CCC(C2)N3Cc2c[nH]c3ncccc23)cc1
InChIKey: UPZQTOBGZYRXMC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.9, ALogP 4.46, HBA 3, HBD 1, PSA 35.16, QED 0.74
Compound (SMILES): O=C(CCCN1CC2CC1N(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
InChIKey: ZBMQPMVISGXIDJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 372.87, ALogP 4.61, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): Clc1ccc(N2CC3CC2CN3Cc2c[nH]c3ncccc23)cc1
InChIKey: YOODWDNGWLMMGG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 338.84, ALogP 3.68, HBA 3, HBD 1, PSA 35.16, QED 0.79
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ncccc23)C1
InChIKey: BUOWMBFFJAPTLV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]DOI from human dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 327.82, ALogP 3.31, HBA 3, HBD 2, PSA 52.15, QED 0.78
Compound (SMILES): CC[C@](C)(O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@]4(O)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O
InChIKey: WRBGCYVAJRRQKP-STDAJNJZSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (unknown origin) by FRET assay
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 494.54, ALogP -0.15, HBA 10, HBD 4, PSA 159.82, QED 0.39
Compound (SMILES): O=C(CN1CCC(Cc2ccccc2)CC1)c1c[nH]c2ccccc12
InChIKey: LKNIJKKUVKJWHH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of NMDA receptor GluN2B subunit (unknown origin)
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 332.45, ALogP 4.31, HBA 2, HBD 1, PSA 36.1, QED 0.71
Compound (SMILES): COc1ccc2[nH]cc(C(=O)CN3CCC(Cc4ccccc4)CC3)c2c1
InChIKey: ZILBUEHCEJYIFB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 362.47, ALogP 4.31, HBA 3, HBD 1, PSA 45.33, QED 0.66
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: DFBYKWKCUIKCPG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO/HEK293 cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 508.71, ALogP 6.63, HBA 3, HBD 0, PSA 32.78, QED 0.3
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: TZZKWSLLNPOOCC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO/HEK293 cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 494.72, ALogP 6.99, HBA 3, HBD 0, PSA 15.71, QED 0.28
Compound (SMILES): CN(CCCC12CCC(c3ccccc31)c1ccccc12)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: AQQFXOLTZFTABW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO/HEK293 cells
Measurement: Ki = 0.358 nM (pChEMBL 9.449999809265137)
Descriptors: MW 508.75, ALogP 7.38, HBA 3, HBD 0, PSA 15.71, QED 0.25
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccnc2ccccc12
InChIKey: BWOICBFNIQMBIO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 428.44, ALogP 5.57, HBA 5, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1nscc1NCc1cnoc1
InChIKey: GHLUIYDWZFXEEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.24, ALogP 3.76, HBA 6, HBD 2, PSA 80.05, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1nscc1NCc1ccc2ccccc2n1
InChIKey: HDMVKFBSOGSVEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.34, ALogP 5.32, HBA 5, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): C[C@H](Nc1cncc(Cl)n1)c1cccc(NC(=O)c2cccnc2)c1
InChIKey: JSUUMDFUENSQSK-LBPRGKRZSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 353.81, ALogP 3.95, HBA 5, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): COc1ccc(Cl)c2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12
InChIKey: FAZJTQVDAJDGAY-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Potentiation of TNF-alpha-induced NF-kappaB p65 nuclear translocation in HUVEC cells by immunostaining
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 400.85, ALogP 3.66, HBA 7, HBD 1, PSA 84.42, QED 0.67
Compound (SMILES): CC(C)N(CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O)C(C)C
InChIKey: DWDYTNBJCKOHTA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 593.64, ALogP 7.34, HBA 4, HBD 0, PSA 30.03, QED 0.26
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: QWBJTXQXVHSIER-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 565.59, ALogP 6.61, HBA 4, HBD 1, PSA 38.82, QED 0.28
Compound (SMILES): CC(C)CNCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: IRBLDGMIGSNXLP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 565.59, ALogP 6.47, HBA 4, HBD 1, PSA 38.82, QED 0.3
Compound (SMILES): O=C1N(CCNCC2CCCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: AQGQQVZAISJFLE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 605.65, ALogP 7.39, HBA 4, HBD 1, PSA 38.82, QED 0.26
Compound (SMILES): O=C1N(CCN2CCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: NJDAIEKCJUPYPX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 563.57, ALogP 6.32, HBA 4, HBD 0, PSA 30.03, QED 0.34
Compound (SMILES): Cn1c(N)nc2c(Oc3ccc(C(=O)NCCC(=O)O)cc3)cccc21
InChIKey: DEGSBCDGZXIDKC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human integrin alphavbeta3 receptor by TRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 354.37, ALogP 2.15, HBA 6, HBD 3, PSA 119.47, QED 0.62
Compound (SMILES): CN(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: UCQNMJXTWOYVNH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO/HEK293 cells
Measurement: Ki = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 536.19, ALogP 7.72, HBA 5, HBD 0, PSA 18.95, QED 0.23
Compound (SMILES): CN(CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: DSRXHDAICZGTCK-ORBVJSQLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO/HEK293 cells
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 533.18, ALogP 8.01, HBA 4, HBD 0, PSA 15.71, QED 0.19
Compound (SMILES): C[C@H](Nc1cncc(Cl)n1)c1cccc(N)c1
InChIKey: JPSLARLPNXWTJH-QMMMGPOBSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 248.72, ALogP 2.89, HBA 4, HBD 2, PSA 63.83, QED 0.82
Compound (SMILES): C[C@H](Nc1cncc(Cl)n1)c1cccc(N(C)C(=O)c2cccnc2)c1
InChIKey: CTNXOEMFMZRUHH-ZDUSSCGKSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 367.84, ALogP 3.97, HBA 5, HBD 1, PSA 71.01, QED 0.74
Compound (SMILES): C[C@H](Nc1cncc(Cl)n1)c1cccc(NCc2cccnc2)c1
InChIKey: BKNWSMJMCLWYIC-ZDUSSCGKSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.83, ALogP 4.31, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): C[C@H](Nc1cncc(Cl)n1)c1cccc(NS(=O)(=O)c2cccnc2)c1
InChIKey: HAIKSKKIMIEFJY-LBPRGKRZSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.87, ALogP 3.5, HBA 6, HBD 2, PSA 96.87, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc([C@H](C)Nc3cncc(Cl)n3)c2)cn1
InChIKey: XPNAKCUGLOGORW-ZDUSSCGKSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.84, ALogP 4.26, HBA 5, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@H](C)Nc3cncc(Cl)n3)c2)ccn1
InChIKey: NCWXGHMYPSARCR-ZDUSSCGKSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 367.84, ALogP 4.26, HBA 5, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc(-c3ccc(OCC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: RUUTXFMIBONPLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by scintillation proximity assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 544.42, ALogP 5.14, HBA 8, HBD 2, PSA 119.23, QED 0.28
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNc2ccncc2)cc1
InChIKey: VYPKHOXNUAQROR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 394.48, ALogP 5.2, HBA 4, HBD 3, PSA 80.04, QED 0.39
Compound (SMILES): O=C1N(CCCN2CCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: ZQXJEKRACRYDRN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 577.6, ALogP 6.71, HBA 4, HBD 0, PSA 30.03, QED 0.3
Compound (SMILES): O=C1N(CCN2CCCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: AWCUCKNTBFFHCS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 577.6, ALogP 6.71, HBA 4, HBD 0, PSA 30.03, QED 0.31
Compound (SMILES): CNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: FACAOOJHBRIGQV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 447.41, ALogP 3.85, HBA 4, HBD 1, PSA 38.82, QED 0.73
Compound (SMILES): Cn1c(N)nc2c(Oc3ccc4c(c3)CN(CCC(=O)O)C4=O)cccc21
InChIKey: FZSPARDKXKVYGG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human integrin alphavbeta3 receptor by TRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 366.38, ALogP 2.38, HBA 6, HBD 2, PSA 110.68, QED 0.72
Compound (SMILES): Cn1c(N)nc2c(Oc3ccc4c(c3)CCN(CCC(=O)O)C4=O)cccc21
InChIKey: VREIRRHIFCOWDQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human integrin alphavbeta3 receptor by TRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 380.4, ALogP 2.42, HBA 6, HBD 2, PSA 110.68, QED 0.7
Compound (SMILES): Cn1c(N)nc2c(Oc3ccc4c(c3)CCCN(CCC(=O)O)C4=O)cccc21
InChIKey: AGJHDEIJXGZDRQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human integrin alphavbeta3 receptor by TRF assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 394.43, ALogP 2.81, HBA 6, HBD 2, PSA 110.68, QED 0.69
Compound (SMILES): O=C(O)CCN1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIKey: ICQZVEJBMQHJOC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human integrin alphavbeta3 receptor by TRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.44, ALogP 3.12, HBA 6, HBD 2, PSA 96.69, QED 0.68
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LAOIXCWRAVHELQ-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of 5-(SAENTA)-X8-fluorescein from K562 cell nucleoside transporter
Measurement: Ki = 11.21 nM (pChEMBL 7.949999809265137)
Descriptors: MW 392.41, ALogP 0.87, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OFSFZJBUKPTLGL-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of 5-(SAENTA)-X8-fluorescein from K562 cell nucleoside transporter
Measurement: Ki = 15.96 nM (pChEMBL 7.800000190734863)
Descriptors: MW 408.87, ALogP 1.38, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC1)c1ccccc1N2
InChIKey: CILDROBPHGWMGB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO/HEK293 cells
Measurement: Ki = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 544.14, ALogP 6.55, HBA 6, HBD 1, PSA 43.34, QED 0.34
Compound (SMILES): O=C(OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: OXJGPZFAZUEPIX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO/HEK293 cells
Measurement: Ki = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 682.85, ALogP 7.43, HBA 8, HBD 0, PSA 48.49, QED 0.14
Compound (SMILES): C[C@H]1C2Cc3cc4nc[nH]c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: UOWGKJIQQSGDIA-NNZWLKQRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 295.43, ALogP 3.5, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
InChIKey: DGJZJCIAWLMRBY-ZHZULCJRSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 413.9, ALogP 4.26, HBA 4, HBD 2, PSA 77.84, QED 0.52
Compound (SMILES): Cc1cncc(C(=O)Nc2cccc([C@H](C)Nc3cncc(Cl)n3)c2)c1
InChIKey: ZOIKCWYGLUSHBS-ZDUSSCGKSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 367.84, ALogP 4.26, HBA 5, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): C[C@H](Nc1cncc(Cl)n1)c1cccc(NC(=O)c2cncc(Br)c2)c1
InChIKey: YNVAWUXFMSZUHQ-NSHDSACASA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.71, ALogP 4.71, HBA 5, HBD 2, PSA 79.8, QED 0.61
Compound (SMILES): C[C@H](Nc1cncc(Cl)n1)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: OTLNHMVIODLLPT-ZDUSSCGKSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 352.83, ALogP 4.56, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): C[C@H](Nc1cncc(Cl)n1)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIKey: HPFAGQREBCZBHM-LBPRGKRZSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.82, ALogP 5.57, HBA 4, HBD 2, PSA 66.91, QED 0.57
Compound (SMILES): C[C@H](Nc1cncc(Cl)n1)c1cccc(NC(=O)c2ccc(F)c(Cl)c2)c1
InChIKey: HSONIWQYAHOXJI-NSHDSACASA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 405.26, ALogP 5.35, HBA 4, HBD 2, PSA 66.91, QED 0.6
Compound (SMILES): C/C(=C/CCC(=O)Nc1ccc(-c2ccc(CC(=O)O)cc2)cc1Cl)c1ccc(C)cc1Cl
InChIKey: VRASTSUSNMWYCW-LMXLVEHLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by scintillation proximity assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 482.41, ALogP 7.42, HBA 2, HBD 2, PSA 66.4, QED 0.35
Compound (SMILES): C/C(=C/CCC(=O)Nc1ccc(-c2ccc(OCC(=O)O)cc2)cc1Cl)c1ccc(C)cc1Cl
InChIKey: JGEXIGKIMXNLEM-LMXLVEHLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 498.41, ALogP 7.25, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): C/C(=C\CCC(=O)Nc1ccc(-c2ccc(OCC(=O)O)cc2)cc1Cl)c1ccc(C)cc1Cl
InChIKey: JGEXIGKIMXNLEM-JJPRUIFNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by scintillation proximity assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 498.41, ALogP 7.25, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): Cc1ccc(-c2ccccc2SCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: QKPDOHLBPVZBKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 536.48, ALogP 7.99, HBA 3, HBD 2, PSA 66.4, QED 0.22
Compound (SMILES): O=C(NO)c1ccc(CNCc2cccc(Cl)c2)cc1
InChIKey: KEBBOYOIQIJGMR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 290.75, ALogP 2.75, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): COc1cccc(CNCc2ccc(C(=O)NO)cc2)c1
InChIKey: STYHXJBPFBMRIC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 286.33, ALogP 2.1, HBA 4, HBD 3, PSA 70.59, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(CNCCc2cccc(Cl)c2)cc1
InChIKey: POPITJXFXOAKHG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 1006 nM (pChEMBL 6)
Descriptors: MW 304.78, ALogP 2.79, HBA 3, HBD 3, PSA 61.36, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(CNc2ccc(Cl)cc2)cc1
InChIKey: XIWCPYBZRNWCPD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 276.72, ALogP 3.07, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(CNC2CCCCC2)cc1
InChIKey: HUEHHDYODCIYJC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 24060 nM (pChEMBL 4.619999885559082)
Descriptors: MW 248.33, ALogP 2.23, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1O)c1ccc(CNCCc2ccccc2)cc1
InChIKey: FQIHBODXKVPRER-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 422.53, ALogP 5.64, HBA 3, HBD 3, PSA 61.36, QED 0.25
Compound (SMILES): CCNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: YPOXRWBHPLIZDK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 461.44, ALogP 4.24, HBA 4, HBD 1, PSA 38.82, QED 0.63
Compound (SMILES): CC(C)NCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: YNNJYRPLVQZFTC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 475.46, ALogP 4.63, HBA 4, HBD 1, PSA 38.82, QED 0.63
Compound (SMILES): O=C1N(CCNCC2CC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2
InChIKey: HFUHBOZRXJGZGY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 487.48, ALogP 4.63, HBA 4, HBD 1, PSA 38.82, QED 0.55
Compound (SMILES): O=C1N(CCNC2CCC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2
InChIKey: MDYPWJYGLCDMIE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 487.48, ALogP 4.78, HBA 4, HBD 1, PSA 38.82, QED 0.61
Compound (SMILES): O=C(O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIKey: MLCFOKYQRPBDTP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human integrin alphavbeta3 receptor by TRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 526.55, ALogP 4.59, HBA 8, HBD 2, PSA 115.15, QED 0.38
Compound (SMILES): O=C(O)CC(c1cccnc1)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIKey: IZJKOCVIGXNCTL-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human integrin alphavbeta3 receptor by TRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 483.53, ALogP 4.25, HBA 7, HBD 2, PSA 109.58, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4Br)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CTTKAGNGUOSFJK-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of 5-(SAENTA)-X8-fluorescein from K562 cell nucleoside transporter
Measurement: Ki = 134.23 nM (pChEMBL 6.869999885559082)
Descriptors: MW 453.32, ALogP 1.49, HBA 9, HBD 3, PSA 113.52, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LYGQSQMEEGKZDL-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of 5-(SAENTA)-X8-fluorescein from K562 cell nucleoside transporter
Measurement: Ki = 20.54 nM (pChEMBL 7.690000057220459)
Descriptors: MW 453.32, ALogP 1.49, HBA 9, HBD 3, PSA 113.52, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4I)ncnc32)[C@H](O)[C@@H]1O
InChIKey: USPPAJLUQVHBJV-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of 5-(SAENTA)-X8-fluorescein from K562 cell nucleoside transporter
Measurement: Ki = 16.13 nM (pChEMBL 7.789999961853027)
Descriptors: MW 500.32, ALogP 1.33, HBA 9, HBD 3, PSA 113.52, QED 0.27
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DNFFPBMVRADOFN-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of 5-(SAENTA)-X8-fluorescein from K562 cell nucleoside transporter
Measurement: Ki = 13.79 nM (pChEMBL 7.860000133514404)
Descriptors: MW 500.32, ALogP 1.33, HBA 9, HBD 3, PSA 113.52, QED 0.27
Compound (SMILES): Cc1nc2cc3c(cc2[nH]1)[C@@]1(C)CCN(CC2CC2)C(C3)[C@@H]1C
InChIKey: PVOGJENIZFDIAO-BFKPJKFSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 309.46, ALogP 3.81, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): C[C@H]1C2Cc3cc4nc(O)[nH]c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: OLUCJWVQCYRBTG-LFVLMCKFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 311.43, ALogP 3.2, HBA 3, HBD 2, PSA 52.15, QED 0.9
Compound (SMILES): C[C@H]1C2Cc3cc4nn[nH]c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: VKWYVNKUABAQRG-ABRORHJPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 296.42, ALogP 2.89, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): C[C@H]1C2Cc3ccc4[nH]cnc4c3[C@@]1(C)CCN2CC1CC1
InChIKey: LDRBAEPMWJIAHQ-RIIOYKDLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 295.43, ALogP 3.5, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): Cc1nc2c3c(ccc2[nH]1)CC1[C@H](C)[C@]3(C)CCN1CC1CC1
InChIKey: WNNMSXHAHUUIPN-HQWCKNPASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 309.46, ALogP 3.81, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): C[C@H]1C2Cc3ccc4[nH]nnc4c3[C@@]1(C)CCN2CC1CC1
InChIKey: CZRWDWGQXCPHDZ-DQMVDXCWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 296.42, ALogP 2.89, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: KJFBVJALEQWJBS-XUXIUFHCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 376.24, ALogP 1.77, HBA 7, HBD 4, PSA 99.77, QED 0.65
Compound (SMILES): C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@](C)(CCC)OC
InChIKey: UUVKABIGWGMYCE-FLMGFEAJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 326.44, ALogP 1.7, HBA 4, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCC(OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: QLGLLTDZDDEEHF-FCXRPNKRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 429.38, ALogP 1.35, HBA 8, HBD 6, PSA 173.62, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc([C@H](C)Nc3cncc(Cl)n3)c2)cc1
InChIKey: SNVALHZSCLXGKH-AWEZNQCLSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 366.85, ALogP 4.86, HBA 4, HBD 2, PSA 66.91, QED 0.68