lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](Oc3cccc4ccccc34)CC[C@H]2C)c1
InChIKey: WMNXZVYJHQFMCI-TZIWHRDSSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by radioligand displacement assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.52, ALogP 4.8, HBA 5, HBD 0, PSA 60.25, QED 0.47
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2nccc3ccccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: AQKJXQYTVDPWOS-IEBWSBKVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which the inhibition constant (Ki) is determined in membranes prepared from CHO cells expressing either the orexin-1 (OX1) or orexin-2 (OX2) receptor.
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 413.48, ALogP 3.89, HBA 6, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): CC1CCC(Oc2cccc3cnccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: HMRXGDJBJTWHMJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by radioligand displacement assay
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 413.48, ALogP 3.89, HBA 6, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): CC1CCC(Oc2cccc3ccncc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: FULUINOHYCLIMM-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by radioligand displacement assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 413.48, ALogP 3.89, HBA 6, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): CC1CCC(Oc2ccnc3ccccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: ZWHNRJHYNBPVBD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by radioligand displacement assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 413.48, ALogP 3.89, HBA 6, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): CC1CCC(Oc2cccc3ncccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: NBHKKDNCENFLJU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by radioligand displacement assay
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 413.48, ALogP 3.89, HBA 6, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): CC1CCC(Oc2cccc3cccnc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: NJSXHZBXICPOJY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by radioligand displacement assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 413.48, ALogP 3.89, HBA 6, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): Cc1cc(OC2CCC(C)N(C(=O)c3ccccc3-n3nccn3)C2)c2ccccc2n1
InChIKey: DSCYKMLLTNUFDH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by radioligand displacement assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 427.51, ALogP 4.2, HBA 6, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): CC1CCC(Oc2cc(C(F)(F)F)nc3ccccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: REUXBUPBUPCMMB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 481.48, ALogP 4.91, HBA 6, HBD 0, PSA 73.14, QED 0.41
Compound (SMILES): CC1CCC(Oc2c(Br)cnc3ccccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: FUXJWBQXGZSTOX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 492.38, ALogP 4.65, HBA 6, HBD 0, PSA 73.14, QED 0.41
Compound (SMILES): CC1CCC(Oc2ccnc3ccc(Br)cc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: XCQFWIUDUARPKZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by radioligand displacement assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 492.38, ALogP 4.65, HBA 6, HBD 0, PSA 73.14, QED 0.41
Compound (SMILES): CC1CCC(Oc2ccnc3c(Br)cccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: JMDXXFJEIOYRMI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by radioligand displacement assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 492.38, ALogP 4.65, HBA 6, HBD 0, PSA 73.14, QED 0.41
Compound (SMILES): CC1CCC(Oc2ccnc3c(Cl)cccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: ZFKMJBBAZNIETE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by radioligand displacement assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 447.93, ALogP 4.54, HBA 6, HBD 0, PSA 73.14, QED 0.46
Compound (SMILES): CC1CCC(Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: BVUZOFDSUCGTDO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by radioligand displacement assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 431.47, ALogP 4.03, HBA 6, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: BVUZOFDSUCGTDO-IAGOWNOFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 3908 nM (pChEMBL 5.409999847412109)
Descriptors: MW 431.47, ALogP 4.03, HBA 6, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-c1cccnc1
InChIKey: LXALXHRACFTCLB-UYAOXDASSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by radioligand displacement assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 441.51, ALogP 5.51, HBA 4, HBD 0, PSA 55.32, QED 0.42
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-c1cnn[nH]1
InChIKey: MIPIILDBOPGOHJ-HZPDHXFCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by radioligand displacement assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 431.47, ALogP 4.23, HBA 5, HBD 1, PSA 84, QED 0.52
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-c1ccccn1
InChIKey: UPBHSSZIKGJTBP-RTBURBONSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by radioligand displacement assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 441.51, ALogP 5.51, HBA 4, HBD 0, PSA 55.32, QED 0.42
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1N(C)C
InChIKey: PKBQHURCDKDCCN-IAGOWNOFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 407.49, ALogP 4.51, HBA 4, HBD 0, PSA 45.67, QED 0.64
Compound (SMILES): COc1cnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c2ccccc12
InChIKey: XJCZLPCRYACTDC-QZTJIDSGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by radioligand displacement assay
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 443.51, ALogP 3.9, HBA 7, HBD 0, PSA 82.37, QED 0.47
Compound (SMILES): O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIKey: VCYRJXZNOOUBSE-FQEVSTJZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by radioligand displacement assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 435.43, ALogP 3.74, HBA 6, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(-c3ccc(-c4ccc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)cc3)cc2)c[nH]1)C(C)C
InChIKey: UPGJLYYUAKKKAD-JVGMIBGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 817, ALogP 7.87, HBA 8, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(NC(=O)CCl)cc2)cc(Br)c1O
InChIKey: PVPGIWTVFMFAFF-AWQFTUOYSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 440.68, ALogP 3.1, HBA 5, HBD 3, PSA 100.02, QED 0.36
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(NC(C)=O)cc2)cc(Br)c1O
InChIKey: JLSPHNGKRXLQGQ-DJKKODMXSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.24, ALogP 2.89, HBA 5, HBD 3, PSA 100.02, QED 0.53
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(NC(C)=O)nc2)cc(Br)c1O
InChIKey: TZJRTGHDAYCHGF-FBCYGCLPSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.22, ALogP 2.28, HBA 6, HBD 3, PSA 112.91, QED 0.52
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc(Br)c1O
InChIKey: VLMHBNNOEWUVNP-ZMOGYAJESA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 468.31, ALogP 4.18, HBA 5, HBD 3, PSA 100.02, QED 0.37
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)N/N=C/c2cc(Br)c(O)c(OC)c2)cc1
InChIKey: JDYIARKCILFUMT-WSDLNYQXSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.32, ALogP 4.06, HBA 5, HBD 3, PSA 100.02, QED 0.42
Compound (SMILES): CNc1ccc(C(=O)N/N=C/c2cc(Br)c(O)c(OC)c2)cc1
InChIKey: WQBIAJULZLHSGN-DJKKODMXSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 378.23, ALogP 2.97, HBA 5, HBD 3, PSA 82.95, QED 0.55
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccccc2)cc(Br)c1O
InChIKey: MYBLPDCGQJHBGM-RQZCQDPDSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.18, ALogP 2.93, HBA 4, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccncc2)cc(Br)c1O
InChIKey: JEWQUKKWIYZFPE-CAOOACKPSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.17, ALogP 2.32, HBA 5, HBD 2, PSA 83.81, QED 0.65
Compound (SMILES): COc1cc(/C=N/NC(=O)C2CCNCC2)cc(Br)c1O
InChIKey: ZOOJPTFRBIWZNQ-CAOOACKPSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.22, ALogP 1.61, HBA 5, HBD 3, PSA 82.95, QED 0.57
Compound (SMILES): COc1cc(/C=N/NC(=O)C2CCOCC2)cc(Br)c1O
InChIKey: WTMDQIAKOPTAML-LZYBPNLTSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.2, ALogP 2.04, HBA 5, HBD 2, PSA 80.15, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C(=O)N/N=C/c2cc(Br)c(O)c(OC)c2)cc1
InChIKey: ZZUWYPBDCCCEGP-DHRITJCHSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 498.33, ALogP 4.19, HBA 6, HBD 3, PSA 109.25, QED 0.33
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cc(Br)c(O)c(OC)c3)cc2)c1
InChIKey: XXXKQVBJQNKSDH-DHRITJCHSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 498.33, ALogP 4.19, HBA 6, HBD 3, PSA 109.25, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cc(Br)c(O)c(OC)c3)cc2)cc1
InChIKey: JLXICUANOBMCJV-DHRITJCHSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 498.33, ALogP 4.19, HBA 6, HBD 3, PSA 109.25, QED 0.33
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccn3)cc2)cc(Br)c1O
InChIKey: XXUXBLAPIWSZSO-WYMPLXKRSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 469.3, ALogP 3.57, HBA 6, HBD 3, PSA 112.91, QED 0.38
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(NC(=O)c3cccnc3)cc2)cc(Br)c1O
InChIKey: FHKBSNWMPSQGSF-BHGWPJFGSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 469.3, ALogP 3.57, HBA 6, HBD 3, PSA 112.91, QED 0.38
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccncc3)cc2)cc(Br)c1O
InChIKey: RJPDHKNJBQLOHZ-WYMPLXKRSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 469.3, ALogP 3.57, HBA 6, HBD 3, PSA 112.91, QED 0.38
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3)c(COCCN(C)C)c2)cc(Br)c1O
InChIKey: FJFJFSODLBAVLR-MUFRIFMGSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 569.46, ALogP 4.26, HBA 7, HBD 3, PSA 112.49, QED 0.18
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(NC(=O)CNC(C)=O)cc2)cc(Br)c1O
InChIKey: MMHIJTPHVTUWQY-LSFURLLWSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 463.29, ALogP 2, HBA 6, HBD 4, PSA 129.12, QED 0.37
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)ccc1O
InChIKey: BZTQRVPSUHEVMW-OEAKJJBVSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.41, ALogP 3.42, HBA 5, HBD 3, PSA 100.02, QED 0.44
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc(OC)c1O
InChIKey: JDPVFOJRJSGLSZ-ZVHZXABRSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 419.44, ALogP 3.43, HBA 6, HBD 3, PSA 109.25, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc(Br)c1OCC(=O)O
InChIKey: FGACGCLZFKFALU-LGJNPRDNSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 526.34, ALogP 3.94, HBA 6, HBD 3, PSA 126.32, QED 0.29
Compound (SMILES): O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: JVGDNXPAUUBFDI-TURZUDJPSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.48, ALogP 5.5, HBA 4, HBD 2, PSA 79.79, QED 0.3
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)ccc1OCCN1CCCC1
InChIKey: FIDCSAAIHNKBJM-ZTKZIYFRSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.57, ALogP 4.19, HBA 6, HBD 2, PSA 92.26, QED 0.33
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)ccn1
InChIKey: OBVIWCGGDNCHMK-OEAKJJBVSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.4, ALogP 3.11, HBA 5, HBD 2, PSA 92.68, QED 0.51
Compound (SMILES): CC(C)C/C=N/NC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: GVWSAXYVOAOZAZ-DEDYPNTBSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 323.4, ALogP 3.7, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): O=C(N/N=C/c1cccc(OCCN2CCOCC2)c1)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: JEXCCMQJAICVGR-VFCFBJKWSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.55, ALogP 3.41, HBA 6, HBD 2, PSA 92.26, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: URZXYRSLHZEGSS-HYARGMPZSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.37, ALogP 3.1, HBA 4, HBD 2, PSA 83.45, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: JURYGZJGNNQDQE-HYARGMPZSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 344.37, ALogP 3.1, HBA 4, HBD 2, PSA 83.45, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: DFUILBVUPWBTGE-HYARGMPZSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 344.37, ALogP 3.1, HBA 4, HBD 2, PSA 83.45, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N/N=C/c2cc(Br)ccc2O)cc1
InChIKey: TVOOSQBQUHYYOC-GIJQJNRQSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 376.21, ALogP 2.88, HBA 4, HBD 3, PSA 90.79, QED 0.57
Compound (SMILES): COc1cc(C/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc(Br)c1O
InChIKey: HXGGEEUUJXMVEQ-BRJLIKDPSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.33, ALogP 4.37, HBA 5, HBD 3, PSA 100.02, QED 0.34
Compound (SMILES): COc1cc(/C=N/NC(=O)Cc2ccc(NC(=O)c3ccccc3)cc2)cc(Br)c1O
InChIKey: ALEWVUUKXKSLKS-AFUMVMLFSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.33, ALogP 4.11, HBA 5, HBD 3, PSA 100.02, QED 0.35
Compound (SMILES): COc1cc(CCNC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc(Br)c1O
InChIKey: DYOBCKUIWLJSND-UHFFFAOYSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.34, ALogP 4.39, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): COc1cc(CNNC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc(Br)c1O
InChIKey: ZTJCJKFKUNRTQY-UHFFFAOYSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.32, ALogP 3.85, HBA 5, HBD 4, PSA 99.69, QED 0.39
Compound (SMILES): COc1cc(/C=N/N(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc(Br)c1O
InChIKey: FWLKYGCLWNASQW-AFUMVMLFSA-N
Target: Histone chaperone ASF1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y294
Assay: Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence intensity after 30 mins by ALPHA assay
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 482.33, ALogP 4.52, HBA 5, HBD 2, PSA 91.23, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc4ccccc24)C3=O)cn1
InChIKey: VSDFLVWDQNDGDM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 384.44, ALogP 3.15, HBA 5, HBD 0, PSA 60.13, QED 0.55
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc4ccc(Cl)cc24)C3=O)cn1
InChIKey: MQHHEMMMFJUBNV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 418.88, ALogP 3.81, HBA 5, HBD 0, PSA 60.13, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: AGHXCKLYYIUDCG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 452.44, ALogP 4.17, HBA 5, HBD 0, PSA 60.13, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2[nH]c4ccccc4c2Cl)C3=O)cn1
InChIKey: SGTHQYCRONMHFS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 407.86, ALogP 3.13, HBA 5, HBD 1, PSA 75.92, QED 0.57
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2[nH]c4ccc(Cl)cc4c2Cl)C3=O)cn1
InChIKey: POIMVAXYUDZQEV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.31, ALogP 3.79, HBA 5, HBD 1, PSA 75.92, QED 0.52
Compound (SMILES): COn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2ccc(Cl)cc21
InChIKey: OGYMPWVOEIVPSC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 437.89, ALogP 2.66, HBA 7, HBD 0, PSA 74.29, QED 0.49
Compound (SMILES): COn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(Cl)ccc21
InChIKey: RTBMKGJLRAAEMT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 437.89, ALogP 2.66, HBA 7, HBD 0, PSA 74.29, QED 0.49
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(Cl)ccc21
InChIKey: ZTUMLDSAUNEAPB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 435.92, ALogP 3.63, HBA 6, HBD 0, PSA 65.06, QED 0.49
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)ccc21
InChIKey: LRGYTDXXVVUMFV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.47, ALogP 3.99, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2ccc(C(F)(F)F)cc21
InChIKey: ZTHHRTTWQRBLOV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 469.47, ALogP 3.99, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cccc(C(F)(F)F)c21
InChIKey: AHTSJPMFFNYOLP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 469.47, ALogP 3.99, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2nc(C(F)(F)F)ccc21
InChIKey: CZGWWIUWNQGMMH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)ncc21
InChIKey: QKLJSGJGYNGBER-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)cnc21
InChIKey: CVSZEQAPNUBXIH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): CCn1nc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)ccc21
InChIKey: GQPLJGYPBRJRDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cnn4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: VMSOTCHPXVSCJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 442.4, ALogP 2.66, HBA 7, HBD 0, PSA 77.43, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cn(C)c4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: HGFAJEPTMZEYKW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 455.44, ALogP 3.51, HBA 6, HBD 0, PSA 65.06, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cn(C)c4ccc(C(F)(F)F)c(F)c24)C3=O)cn1
InChIKey: SOWUEDNFEKMNJN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 473.43, ALogP 3.65, HBA 6, HBD 0, PSA 65.06, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cn(C)c4cc(F)c(C(F)(F)F)cc24)C3=O)cn1
InChIKey: MSTHRPWVHMBEDE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.43, ALogP 3.65, HBA 6, HBD 0, PSA 65.06, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cn(C)c4c(F)cc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: ROILOPRQCLXNJN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 473.43, ALogP 3.65, HBA 6, HBD 0, PSA 65.06, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)c2cn(C)c4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: UILXLQNRZWNXLV-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 469.47, ALogP 4.07, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@H](C)c2cn(C)c4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: UILXLQNRZWNXLV-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 469.47, ALogP 4.07, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): COC(=O)CCCc1ccc(O)c(O)c1
InChIKey: UCPMAHTVVPYWPV-UHFFFAOYSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of Pseudomonas aeruginosa recombinant PqsD expressed in Escherichia coli BL21 (lambdaDE3) using ACoA/beta-ketodecanoic acid as substrate after 10 mins
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 210.23, ALogP 1.59, HBA 4, HBD 2, PSA 66.76, QED 0.58
Compound (SMILES): CNC(=O)CCc1ccc(O)c(O)c1
InChIKey: JVUOHGAGHQZZJW-UHFFFAOYSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of Pseudomonas aeruginosa recombinant PqsD expressed in Escherichia coli BL21 (lambdaDE3) using ACoA/beta-ketodecanoic acid as substrate after 10 mins
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 195.22, ALogP 0.78, HBA 3, HBD 3, PSA 69.56, QED 0.62
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)OCc1ccccc1
InChIKey: NPPXMKKJYNRZBA-UHFFFAOYSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of Pseudomonas aeruginosa recombinant PqsD expressed in Escherichia coli BL21 (lambdaDE3) using ACoA/beta-ketodecanoic acid as substrate after 10 mins
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 272.3, ALogP 2.77, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): O=c1c(-c2ccccc2)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: KBJUCTLVIRSYIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 510.61, ALogP 5.41, HBA 5, HBD 1, PSA 62.51, QED 0.3
Compound (SMILES): Cc1ccc(-c2c(=O)n(CCCCN3CCC(c4c[nH]c5ccc(F)cc45)CC3)c(=O)n3ccccc23)cc1
InChIKey: ZVKBOKGCAHHLSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 524.64, ALogP 5.72, HBA 5, HBD 1, PSA 62.51, QED 0.28
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: KARGDMXTCNIVCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 545.06, ALogP 6.06, HBA 5, HBD 1, PSA 62.51, QED 0.25
Compound (SMILES): O=c1c(-c2ccccc2F)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: BDDKHBLUGIGPDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 528.6, ALogP 5.55, HBA 5, HBD 1, PSA 62.51, QED 0.28
Compound (SMILES): O=c1c(-c2ccccc2Cl)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: PAVJGLXJDIPOJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 545.06, ALogP 6.06, HBA 5, HBD 1, PSA 62.51, QED 0.25
Compound (SMILES): COc1ccccc1-c1c(=O)n(CCCCN2CCC(c3c[nH]c4ccc(F)cc34)CC2)c(=O)n2ccccc12
InChIKey: PRPLEQLYVCRLFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 540.64, ALogP 5.42, HBA 6, HBD 1, PSA 71.74, QED 0.27
Compound (SMILES): O=c1c(-c2ccccc2)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: QOFOCQZPAZVZIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 117.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 508.6, ALogP 5.32, HBA 5, HBD 1, PSA 62.51, QED 0.3
Compound (SMILES): Cc1ccc(-c2c(=O)n(CCCCN3CC=C(c4c[nH]c5ccc(F)cc45)CC3)c(=O)n3ccccc23)cc1
InChIKey: AJBVFXOBGJCYGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 153.2 nM (pChEMBL 6.820000171661377)
Descriptors: MW 522.62, ALogP 5.63, HBA 5, HBD 1, PSA 62.51, QED 0.28
Compound (SMILES): COc1ccc(-c2c(=O)n(CCCCN3CC=C(c4c[nH]c5ccc(F)cc45)CC3)c(=O)n3ccccc23)cc1
InChIKey: BBQIACSWOIWMLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 538.62, ALogP 5.33, HBA 6, HBD 1, PSA 71.74, QED 0.27
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: FBQCJIVBLCYBPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 265.1 nM (pChEMBL 6.579999923706055)
Descriptors: MW 543.04, ALogP 5.97, HBA 5, HBD 1, PSA 62.51, QED 0.26
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: XTXUFBVLODXHFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 219.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 526.59, ALogP 5.46, HBA 5, HBD 1, PSA 62.51, QED 0.29
Compound (SMILES): O=c1c(-c2ccccc2F)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: RJRFRDSDIKJJQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 115.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 526.59, ALogP 5.46, HBA 5, HBD 1, PSA 62.51, QED 0.29
Compound (SMILES): O=c1c(-c2ccccc2Cl)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: KOGOWAAONOEWOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 127.3 nM (pChEMBL 6.889999866485596)
Descriptors: MW 543.04, ALogP 5.97, HBA 5, HBD 1, PSA 62.51, QED 0.26
Compound (SMILES): Cc1ccccc1-c1c(=O)n(CCCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c(=O)n2ccccc12
InChIKey: BKDHHUPZMPVXQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 522.62, ALogP 5.63, HBA 5, HBD 1, PSA 62.51, QED 0.28
Compound (SMILES): COc1ccccc1-c1c(=O)n(CCCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c(=O)n2ccccc12
InChIKey: DMJNCISKFKRKPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 251.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 538.62, ALogP 5.33, HBA 6, HBD 1, PSA 71.74, QED 0.27
Compound (SMILES): O=c1c(-c2ccccc2)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: ANBNUSDRGUTSIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 125.8 nM (pChEMBL 6.900000095367432)
Descriptors: MW 525.05, ALogP 5.83, HBA 5, HBD 1, PSA 62.51, QED 0.27
Compound (SMILES): Cc1ccc(-c2c(=O)n(CCCCN3CC=C(c4c[nH]c5ccc(Cl)cc45)CC3)c(=O)n3ccccc23)cc1
InChIKey: BWEIIXORLMASDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 267.1 nM (pChEMBL 6.570000171661377)
Descriptors: MW 539.08, ALogP 6.14, HBA 5, HBD 1, PSA 62.51, QED 0.25
Compound (SMILES): COc1ccc(-c2c(=O)n(CCCCN3CC=C(c4c[nH]c5ccc(Cl)cc45)CC3)c(=O)n3ccccc23)cc1
InChIKey: LTQVAYWCICYSLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 277.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 555.08, ALogP 5.84, HBA 6, HBD 1, PSA 71.74, QED 0.24
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: HANLZSRTUUMFHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 106.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 543.04, ALogP 5.97, HBA 5, HBD 1, PSA 62.51, QED 0.26
Compound (SMILES): O=c1c(-c2ccccc2F)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: IUGDEVWVTVOUSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 543.04, ALogP 5.97, HBA 5, HBD 1, PSA 62.51, QED 0.26
Compound (SMILES): O=c1c(-c2ccccc2Cl)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: RGVYBZYQLHLRFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 559.5, ALogP 6.49, HBA 5, HBD 1, PSA 62.51, QED 0.23
Compound (SMILES): Cc1ccccc1-c1c(=O)n(CCCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c(=O)n2ccccc12
InChIKey: OFQIAYCTEQQROT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 212.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 539.08, ALogP 6.14, HBA 5, HBD 1, PSA 62.51, QED 0.25
Compound (SMILES): COc1ccccc1-c1c(=O)n(CCCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c(=O)n2ccccc12
InChIKey: OMBFGDFIVPUVQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 97.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 555.08, ALogP 5.84, HBA 6, HBD 1, PSA 71.74, QED 0.24
Compound (SMILES): O=c1c(-c2ccccc2)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1
InChIKey: YAXAFMUKBXAQTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 569.5, ALogP 5.94, HBA 5, HBD 1, PSA 62.51, QED 0.25
Compound (SMILES): Cc1ccc(-c2c(=O)n(CCCCN3CC=C(c4c[nH]c5ccc(Br)cc45)CC3)c(=O)n3ccccc23)cc1
InChIKey: HBPQTPNTWDSOAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 144.9 nM (pChEMBL 6.840000152587891)
Descriptors: MW 583.53, ALogP 6.25, HBA 5, HBD 1, PSA 62.51, QED 0.23
Compound (SMILES): COc1ccc(-c2c(=O)n(CCCCN3CC=C(c4c[nH]c5ccc(Br)cc45)CC3)c(=O)n3ccccc23)cc1
InChIKey: QKYGOOPYFRJSMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 599.53, ALogP 5.95, HBA 6, HBD 1, PSA 71.74, QED 0.22
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1
InChIKey: BASFZZGEGBLXOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 603.95, ALogP 6.59, HBA 5, HBD 1, PSA 62.51, QED 0.21