lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(CNC(=O)c1ccc(Cl)s1)NC(=O)c1ccc(-n2ccccc2=O)cc1
InChIKey: ICYXTILCNJUGQZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 429.93, ALogP 3.49, HBA 5, HBD 2, PSA 80.2, QED 0.63
Compound (SMILES): O=C(NCCNC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1
InChIKey: LLSUNCCQDYHQGL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 434.88, ALogP 3.13, HBA 4, HBD 3, PSA 95.99, QED 0.41
Compound (SMILES): CC(CNC(=O)c1ccc(-n2ccccc2=O)cc1)NC(=O)c1ccc2c(Cl)c[nH]c2c1
InChIKey: BZOLGOXCTSUSBT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 448.91, ALogP 3.52, HBA 4, HBD 3, PSA 95.99, QED 0.42
Compound (SMILES): CC(C)(CNC(=O)c1ccc(-n2ccccc2=O)cc1)NC(=O)c1ccc2c(Cl)c[nH]c2c1
InChIKey: PCIFBPUEOJKFOX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 462.94, ALogP 3.91, HBA 4, HBD 3, PSA 95.99, QED 0.41
Compound (SMILES): CC(CNC(=O)c1ccc2c(Cl)c[nH]c2c1)NC(=O)c1ccc(-n2ccccc2=O)cc1
InChIKey: NMWXUURYTMTKFA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 448.91, ALogP 3.52, HBA 4, HBD 3, PSA 95.99, QED 0.42
Compound (SMILES): CC(C)(CNC(=O)c1ccc2c(Cl)c[nH]c2c1)NC(=O)c1ccc(-n2ccccc2=O)cc1
InChIKey: XVTPOEYAYGAECC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 462.94, ALogP 3.91, HBA 4, HBD 3, PSA 95.99, QED 0.41
Compound (SMILES): O=C1NC(=S)S/C1=C\c1c(-c2ccccc2)nn(-c2ccccc2)c1SCc1cccs1
InChIKey: DXIVTMMSXYUHFB-ZHZULCJRSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 491.69, ALogP 6.38, HBA 7, HBD 1, PSA 46.92, QED 0.19
Compound (SMILES): O=C1NC(=S)S/C1=C\c1c(-c2ccccc2)nn(-c2ccccc2)c1SCc1ccco1
InChIKey: ZSBVROZOVSOSFH-ZHZULCJRSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 475.62, ALogP 5.91, HBA 7, HBD 1, PSA 60.06, QED 0.21
Compound (SMILES): O=C1NC(=S)S/C1=C\c1c(-c2ccccc2)nn(C2CCCCC2)c1SCc1ccco1
InChIKey: SYCIXUCCAOBOBY-ZHZULCJRSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 481.67, ALogP 6.43, HBA 7, HBD 1, PSA 60.06, QED 0.25
Compound (SMILES): O=C1NC(=S)S/C1=C\c1c(C(F)(F)F)nn(-c2ccccc2)c1SCc1ccccc1
InChIKey: BIJDLQSGYBDCQP-WJDWOHSUSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 477.56, ALogP 5.67, HBA 6, HBD 1, PSA 46.92, QED 0.29
Compound (SMILES): Cn1nc(-c2ccccc2)c(/C=C2\SC(=S)NC2=O)c1SCc1ccco1
InChIKey: PHSPVGJFETULQA-GDNBJRDFSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.55, ALogP 4.46, HBA 7, HBD 1, PSA 60.06, QED 0.38
Compound (SMILES): Cc1ccc(Sc2c(/C=C3\SC(=S)NC3=O)c(-c3ccccc3)nn2C)cc1
InChIKey: CBBMJOORZATFQI-ATVHPVEESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 423.59, ALogP 5.04, HBA 6, HBD 1, PSA 46.92, QED 0.47
Compound (SMILES): O=C1NC(=S)S/C1=C\c1c(-c2ccccc2)nn(C2CCCCC2)c1N1CCN(c2ncccn2)CC1
InChIKey: UQMZELVCXDWQHK-PYCFMQQDSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 531.71, ALogP 4.66, HBA 9, HBD 1, PSA 79.18, QED 0.38
Compound (SMILES): O=C1NC(=S)S/C1=C\c1c(C(F)(F)F)nn(C2CCCCC2)c1N1CCN(c2ncccn2)CC1
InChIKey: SWGKMWDADBISOF-SSZFMOIBSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 523.61, ALogP 4.01, HBA 9, HBD 1, PSA 79.18, QED 0.48
Compound (SMILES): CN1CCN(c2c(/C=C3\SC(=S)NC3=O)c(-c3ccccc3)nn2-c2ccccc2)CC1
InChIKey: BGQSOXLRMUQFAS-SILNSSARSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 461.62, ALogP 3.78, HBA 7, HBD 1, PSA 53.4, QED 0.47
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc(-n2ccccc2=O)cc1)c1ccc2c(Cl)c[nH]c2c1
InChIKey: PMRPPULYFDNTHJ-PKTZIBPZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 488.98, ALogP 4.44, HBA 4, HBD 3, PSA 95.99, QED 0.39
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1
InChIKey: PMRPPULYFDNTHJ-GOTSBHOMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 488.98, ALogP 4.44, HBA 4, HBD 3, PSA 95.99, QED 0.39
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: KCLLJRHJUXDXSJ-MSOLQXFVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 455.97, ALogP 4.02, HBA 5, HBD 2, PSA 80.2, QED 0.61
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: KCLLJRHJUXDXSJ-ROUUACIJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 455.97, ALogP 4.02, HBA 5, HBD 2, PSA 80.2, QED 0.61
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1
InChIKey: PMRPPULYFDNTHJ-XZOQPEGZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 488.98, ALogP 4.44, HBA 4, HBD 3, PSA 95.99, QED 0.39
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: QCPYHSAHOYXXQK-DLBZAZTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 441.94, ALogP 3.63, HBA 5, HBD 2, PSA 80.2, QED 0.63
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: QCPYHSAHOYXXQK-SJORKVTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 441.94, ALogP 3.63, HBA 5, HBD 2, PSA 80.2, QED 0.63
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc2c(c1)N=CC2Cl)c1ccc(-n2ccccc2=O)cc1
InChIKey: FMRBJGZPJCJNLN-JTGIGXABSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 474.95, ALogP 3.91, HBA 5, HBD 2, PSA 92.56, QED 0.55
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1ccc(-n2ccccc2=O)cc1
InChIKey: ZXEJGKZWDFONOH-FCHUYYIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 474.95, ALogP 4.05, HBA 4, HBD 3, PSA 95.99, QED 0.41
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1cc2ccc(Cl)cc2[nH]1)c1ccc(-n2ccccc2=O)cc1
InChIKey: FSDCVBTTXQXAMZ-LEWJYISDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 474.95, ALogP 4.05, HBA 4, HBD 3, PSA 95.99, QED 0.41
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1cc2ccc(Cl)cc2s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: BKTDNADWLLRSHZ-LEWJYISDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 492, ALogP 4.79, HBA 5, HBD 2, PSA 80.2, QED 0.42
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1cc2cc(Cl)ccc2s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: RNIWMGGVQYOYAF-LEWJYISDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 492, ALogP 4.79, HBA 5, HBD 2, PSA 80.2, QED 0.42
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc2cc(Cl)ccc2c1)c1ccc(-n2ccccc2=O)cc1
InChIKey: CUYPDLAYCUJXEY-LOSJGSFVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 485.97, ALogP 4.73, HBA 4, HBD 2, PSA 80.2, QED 0.43
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)cc1)c1ccc(-n2ccccc2=O)cc1
InChIKey: QADBQTBJESQGRH-RTWAWAEBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 435.91, ALogP 3.57, HBA 4, HBD 2, PSA 80.2, QED 0.64
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1cnc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: XMXYYVQRZVXLBE-JKSUJKDBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 442.93, ALogP 3.03, HBA 6, HBD 2, PSA 93.09, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2NC(=O)c2ccc(-n3ccccc3=O)cc2)s1
InChIKey: NJZIZIPRJCNHHY-RBUKOAKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 7.92 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.52, ALogP 3.29, HBA 5, HBD 2, PSA 80.2, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2CCC[C@@H]2NC(=O)c2ccc(-n3ccccc3=O)cc2)cc1
InChIKey: JKUJBLQHBLGTSY-FCHUYYIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 431.49, ALogP 2.93, HBA 5, HBD 2, PSA 89.43, QED 0.63
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc2cc[nH]c2c1)c1ccc(-n2ccccc2=O)cc1
InChIKey: IBJPZAIYRZFKFK-FCHUYYIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 440.5, ALogP 3.4, HBA 4, HBD 3, PSA 95.99, QED 0.44
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1cccc(Cl)c1)c1ccc(-n2ccccc2=O)cc1
InChIKey: FRNBTMSUUBMYTQ-LEWJYISDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1186 nM (pChEMBL 5.929999828338623)
Descriptors: MW 435.91, ALogP 3.57, HBA 4, HBD 2, PSA 80.2, QED 0.64
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccccc1Cl)c1ccc(-n2ccccc2=O)cc1
InChIKey: MJZVCWSRPLTGLW-LEWJYISDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 435.91, ALogP 3.57, HBA 4, HBD 2, PSA 80.2, QED 0.64
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2NC(=O)c2ccc(-n3ccccc3=O)cc2)ccc1Cl
InChIKey: JTFKDTHJLOJCPL-FCHUYYIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 449.94, ALogP 3.88, HBA 4, HBD 2, PSA 80.2, QED 0.62
Compound (SMILES): COc1cc(C(=O)N[C@@H]2CCC[C@@H]2NC(=O)c2ccc(-n3ccccc3=O)cc2)ccc1Cl
InChIKey: AMWKFGCZXWSKOO-LEWJYISDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 465.94, ALogP 3.58, HBA 5, HBD 2, PSA 89.43, QED 0.58
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)c(F)c1)c1ccc(-n2ccccc2=O)cc1
InChIKey: AIGHTKZMSWJFTI-LEWJYISDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 453.9, ALogP 3.71, HBA 4, HBD 2, PSA 80.2, QED 0.62
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(-n2ccccc2=O)cc1
InChIKey: QSQHOPAKJDVEOU-LEWJYISDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 470.36, ALogP 4.23, HBA 4, HBD 2, PSA 80.2, QED 0.59
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)cc1F)c1ccc(-n2ccccc2=O)cc1
InChIKey: BTPJBUKVOUVVSE-LEWJYISDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.9, ALogP 3.71, HBA 4, HBD 2, PSA 80.2, QED 0.62
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)cc1Cl)c1ccc(-n2ccccc2=O)cc1
InChIKey: NCDJEVSCJBJOAF-LEWJYISDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 470.36, ALogP 4.23, HBA 4, HBD 2, PSA 80.2, QED 0.59
Compound (SMILES): Cc1cc(Cl)ccc1C(=O)N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(-n2ccccc2=O)cc1
InChIKey: BJQSEMNGLNBYSA-FCHUYYIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 449.94, ALogP 3.88, HBA 4, HBD 2, PSA 80.2, QED 0.62
Compound (SMILES): COc1cc(Cl)ccc1C(=O)N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(-n2ccccc2=O)cc1
InChIKey: HXWNFMOXLHLILV-LEWJYISDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 465.94, ALogP 3.58, HBA 5, HBD 2, PSA 89.43, QED 0.58
Compound (SMILES): CS(=O)(=O)c1cc(Cl)ccc1C(=O)N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(-n2ccccc2=O)cc1
InChIKey: VEPNDBHSQQFDGJ-LEWJYISDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 514, ALogP 2.98, HBA 6, HBD 2, PSA 114.34, QED 0.53
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1NC(=O)c1cc2ccc(Cl)cc2[nH]1)c1ccc(-n2ccccc2=O)cc1
InChIKey: DTEOPCDDXQEVRR-FCHUYYIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 488.98, ALogP 4.44, HBA 4, HBD 3, PSA 95.99, QED 0.39
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: RTMFXQXENIODOP-PIBDYAPNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 462.59, ALogP 3.51, HBA 4, HBD 2, PSA 104.86, QED 0.6
Compound (SMILES): O=C1NC(=S)S/C1=C\c1c(C(F)(F)F)nn(-c2ccccc2)c1OCCc1ccc(Cl)cc1
InChIKey: XHSZCJWCEUIUFW-ATVHPVEESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 509.96, ALogP 5.65, HBA 6, HBD 1, PSA 56.15, QED 0.34
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1NC(=O)c1cc2ccc(Cl)cc2s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: BSQFAPNIKNIDPI-FCHUYYIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 506.03, ALogP 5.18, HBA 5, HBD 2, PSA 80.2, QED 0.39
Compound (SMILES): O=C1NC(=S)S/C1=C\c1c(C(F)(F)F)nn(-c2ccccc2)c1OCCc1ccc(F)cc1
InChIKey: GJAAXQZMSBKVKM-ATVHPVEESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 493.51, ALogP 5.14, HBA 6, HBD 1, PSA 56.15, QED 0.29
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2cc(Cl)ccc2c1)c1ccc(-n2ccccc2=O)cc1
InChIKey: PXYYKXLLBGGDDF-IZZNHLLZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500, ALogP 5.12, HBA 4, HBD 2, PSA 80.2, QED 0.4
Compound (SMILES): O=C1NC(=S)S/C1=C\c1c(C(F)(F)F)nn(-c2ccccc2)c1OCCc1cccs1
InChIKey: FQWUFABRTMSYCK-PTNGSMBKSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 481.55, ALogP 5.06, HBA 7, HBD 1, PSA 56.15, QED 0.39
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)cc1)c1ccc(-n2ccccc2=O)cc1
InChIKey: PVHIDGNAYYCPOX-YADHBBJMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 449.94, ALogP 3.96, HBA 4, HBD 2, PSA 80.2, QED 0.62
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: KCLLJRHJUXDXSJ-ZWKOTPCHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 455.97, ALogP 4.02, HBA 5, HBD 2, PSA 80.2, QED 0.61
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccncc2=O)cc1
InChIKey: LGQYJYMAFFOQCV-JKSUJKDBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 442.93, ALogP 3.03, HBA 6, HBD 2, PSA 93.09, QED 0.63
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccncc2=O)cc1
InChIKey: BOCFFTYPVJZEPV-FCHUYYIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 489.96, ALogP 3.84, HBA 5, HBD 3, PSA 108.88, QED 0.4
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(N2CCCCC2=O)cc1
InChIKey: FIUKRBJFYYATCX-DLBZAZTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 445.97, ALogP 4, HBA 4, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(N2CCCCC2=O)cc1
InChIKey: OEFFJGICUWEINT-FCHUYYIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 478.98, ALogP 4.42, HBA 3, HBD 3, PSA 94.3, QED 0.51
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(N2CCCCC2=O)cc1
InChIKey: KVHFQZAVHVVZHZ-XZOQPEGZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 493.01, ALogP 4.81, HBA 3, HBD 3, PSA 94.3, QED 0.48
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(N2CCOCC2=O)cc1
InChIKey: GRGREJWLIBVTCZ-LEWJYISDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 480.95, ALogP 3.27, HBA 4, HBD 3, PSA 103.53, QED 0.52
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(N2CCCOC2=O)cc1
InChIKey: CVFPPONQZKJNOW-FCHUYYIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.98, ALogP 4.64, HBA 4, HBD 3, PSA 103.53, QED 0.48
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(N2CCCNC2=O)cc1
InChIKey: VPUNNRNYGPUQCC-FCHUYYIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 494, ALogP 4.21, HBA 3, HBD 4, PSA 106.33, QED 0.43
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(N2CCCC2=O)cc1
InChIKey: DYIPVTJEWVQYRM-FCHUYYIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 478.98, ALogP 4.42, HBA 3, HBD 3, PSA 94.3, QED 0.51
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(N2CCCCCC2=O)cc1
InChIKey: BVTDAUDZMBKJCU-BJKOFHAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 507.03, ALogP 5.2, HBA 3, HBD 3, PSA 94.3, QED 0.44
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(N2CCCS2(=O)=O)cc1
InChIKey: BQZPBHUHBATTHG-FCHUYYIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 515.04, ALogP 3.83, HBA 4, HBD 3, PSA 111.37, QED 0.48
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(C(=O)N[C@H]2CCC[C@H]2NC(=O)c2ccc3c(Cl)c[nH]c3c2)cc1
InChIKey: NRUWCJQSBJZAAA-XZOQPEGZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 505.02, ALogP 4.15, HBA 5, HBD 3, PSA 95.05, QED 0.35
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(C(=O)N[C@H]2CCCC[C@H]2NC(=O)c2ccc3c(Cl)c[nH]c3c2)cc1
InChIKey: DDOAOMITLAUVGV-BJKOFHAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 519.05, ALogP 4.54, HBA 5, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(C(=O)N[C@H]2CCC[C@H]2NC(=O)c2ccc(Cl)s2)cc1
InChIKey: VVPQJSWRDULTGB-ZWKOTPCHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 472.01, ALogP 3.73, HBA 6, HBD 2, PSA 79.26, QED 0.55
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(C(=O)N[C@H]2CCCC[C@H]2NC(=O)c2ccc(Cl)s2)cc1
InChIKey: RDFSICYDVOWVPI-RBUKOAKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 486.04, ALogP 4.12, HBA 6, HBD 2, PSA 79.26, QED 0.53
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(C2(CN3CCCC3)CC2)cc1
InChIKey: BUQGYXXDLZFCTP-LOSJGSFVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 505.06, ALogP 5.03, HBA 3, HBD 3, PSA 77.23, QED 0.42
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(C2(CN3CCCC3)CC2)cc1
InChIKey: NVXXNOPBCMKLSI-IZZNHLLZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 519.09, ALogP 5.42, HBA 3, HBD 3, PSA 77.23, QED 0.39
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(C2(CN3CCCC3)CC2)cc1
InChIKey: GSQQRIKCCGDNLT-VQTJNVASSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 472.05, ALogP 4.61, HBA 4, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(C2(CN3CCCC3)CC2)cc1
InChIKey: BZUVUJMRBUCFGI-LEWJYISDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 486.08, ALogP 5, HBA 4, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): CCNC(=O)C(CC)(CC)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: ISYBSPODGQIOTR-OAQYLSRUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 434.54, ALogP 2.89, HBA 4, HBD 2, PSA 90.87, QED 0.66
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChIKey: QNZCBYKSOIHPEH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a assessed as reduction in p-nitroaniline cleavage from pefachrome substrate preincubated for 10 mins followed by substrate addition measured after 20 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 459.51, ALogP 2.7, HBA 6, HBD 1, PSA 110.76, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(-n2ccccc2=O)cc1
InChIKey: LWBKTNMGKROONT-LEWJYISDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 450.93, ALogP 3.96, HBA 4, HBD 3, PSA 92.23, QED 0.55
Compound (SMILES): CCCNC(=O)C(CC)(CC)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: GUJPHYMIQHZGDO-JOCHJYFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 448.57, ALogP 3.28, HBA 4, HBD 2, PSA 90.87, QED 0.61
Compound (SMILES): O=C1NC(=S)SC1Cc1c(C(F)(F)F)nn(-c2ccccc2)c1SCc1ccc(Cl)cc1
InChIKey: DYWQXVSHQBNSSU-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 514.02, ALogP 5.9, HBA 6, HBD 1, PSA 46.92, QED 0.33
Compound (SMILES): CCCNC(=O)C1(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: WJWXNUKTBZWHEM-OAQYLSRUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 432.52, ALogP 2.64, HBA 4, HBD 2, PSA 90.87, QED 0.69
Compound (SMILES): CCCCNC(=O)C1(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: NUDLRTRFTPFSAY-JOCHJYFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.55, ALogP 3.03, HBA 4, HBD 2, PSA 90.87, QED 0.51
Compound (SMILES): CC(C)CNC(=O)C1(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: VVHUWYGKZMJRGQ-JOCHJYFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.55, ALogP 2.89, HBA 4, HBD 2, PSA 90.87, QED 0.67
Compound (SMILES): CC(C)CNC(=O)C1(C(=O)N[C@H]2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: DBTAFVWECVTPIH-JOCHJYFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 514.55, ALogP 3.9, HBA 4, HBD 2, PSA 90.87, QED 0.57
Compound (SMILES): CC(C)CNC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCC1
InChIKey: PPAVFGFEUHBOOI-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 419.53, ALogP 3.43, HBA 3, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): CC(C)CNC(=O)C1(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCCC1
InChIKey: BLJCHCQOTFBOAT-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 460.58, ALogP 3.28, HBA 4, HBD 2, PSA 90.87, QED 0.65
Compound (SMILES): CC(C)CNC(=O)C1(C(=O)N[C@H]2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCCC1
InChIKey: YVQGJQPDTQFQQT-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 528.58, ALogP 4.29, HBA 4, HBD 2, PSA 90.87, QED 0.55
Compound (SMILES): CC(C)CNC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCCC1
InChIKey: ADNVRQBIELTLTL-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 433.55, ALogP 3.82, HBA 3, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): CC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: YVGUPZPDDUYAMP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 359.47, ALogP 3.86, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): CCC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: YGZRHRGVBAFDQH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 373.5, ALogP 4.25, HBA 3, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): CC(C)C(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: CNMHUHSHOVUXGS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 387.53, ALogP 4.5, HBA 3, HBD 0, PSA 38.13, QED 0.65
Compound (SMILES): O=C(C1CC1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: NKAKJWSSNAIWPI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 385.51, ALogP 4.25, HBA 3, HBD 0, PSA 38.13, QED 0.66
Compound (SMILES): CC(C)(C)C(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: ZQBFRRFJUROTFV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 401.55, ALogP 4.89, HBA 3, HBD 0, PSA 38.13, QED 0.62
Compound (SMILES): COCC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: XESIYKHUDOXYHW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 389.5, ALogP 3.49, HBA 4, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: XPMIRPBLLVUYCU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 435.57, ALogP 5.08, HBA 3, HBD 0, PSA 38.13, QED 0.42
Compound (SMILES): O=C(c1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: XHGVOFUYLQFSIW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 421.54, ALogP 5.15, HBA 3, HBD 0, PSA 38.13, QED 0.45
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCC(c3ccccc3)(c3nccn3Cc3ccccc3)CC2)c1
InChIKey: DMVZSSRQHPZHFZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 449.6, ALogP 5.77, HBA 3, HBD 0, PSA 38.13, QED 0.39
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCC(c3ccccc3)(c3nccn3Cc3ccccc3)CC2)c(C)c1
InChIKey: KDRSVMMLANQJKX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 463.63, ALogP 6.08, HBA 3, HBD 0, PSA 38.13, QED 0.36
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: IAMBMGDQOUFIKG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 557.54, ALogP 7.19, HBA 3, HBD 0, PSA 38.13, QED 0.24
Compound (SMILES): COCC(=O)N1CCC(c2ccccc2)(c2nccn2C(C)c2ccccc2)CC1
InChIKey: TXWOTCVSUZXJMH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 403.53, ALogP 4.05, HBA 4, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)NCc3cccs3)CCCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: IAGWDWIHBNPLAW-XMMPIXPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 500.62, ALogP 3.88, HBA 5, HBD 2, PSA 90.87, QED 0.5
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)NCCC3CCCC3)CCCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: NUAQUNTYWPZJMU-AREMUKBSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 500.64, ALogP 4.2, HBA 4, HBD 2, PSA 90.87, QED 0.56
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NCc1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: BVLYCYKVFCIEDX-MOPGFXCFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 427.96, ALogP 3.99, HBA 5, HBD 2, PSA 63.13, QED 0.62
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(-n2ccccc2=O)cc1
InChIKey: RFZYWHAWULOPBY-LEWJYISDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 471.97, ALogP 3.12, HBA 5, HBD 2, PSA 97.27, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)NCc3cc(F)cc(F)c3)CCCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: OOEUBHQWKQXOAB-AREMUKBSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 530.58, ALogP 4.1, HBA 4, HBD 2, PSA 90.87, QED 0.47
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H]1NCc1ccc(-n2ccccc2=O)cc1)c1ccc(Cl)s1
InChIKey: FXPCHMPXRVUXGJ-ZWKOTPCHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 427.96, ALogP 3.99, HBA 5, HBD 2, PSA 63.13, QED 0.62
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(-n2ccccc2=O)cc1F)c1ccc(Cl)s1
InChIKey: GAEOBZJLNZSVBL-DLBZAZTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 459.93, ALogP 3.77, HBA 5, HBD 2, PSA 80.2, QED 0.61
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(-n2ccccc2=O)cc1)c1ccc2c(Cl)c[nH]c2c1
InChIKey: GFUNNBZBGRNVKI-PKTZIBPZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 525.03, ALogP 3.99, HBA 5, HBD 3, PSA 113.06, QED 0.35
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)NCc3cc(F)cc(F)c3)CCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: TYRNAGDUEHYUJW-RUZDIDTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 516.55, ALogP 3.71, HBA 4, HBD 2, PSA 90.87, QED 0.49
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1CS(=O)(=O)c1ccc(-n2ccccc2=O)cc1)c1ccc2c(Cl)c[nH]c2c1
InChIKey: ZQIRBMMDCSIZMZ-NTKDMRAZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 524.04, ALogP 4.73, HBA 5, HBD 2, PSA 101.03, QED 0.38
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(-n2ccccc2=O)cc1)c1ccc2c(Cl)c[nH]c2c1
InChIKey: OPBNSJMHMQWJBI-BJKOFHAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 474.99, ALogP 4.8, HBA 4, HBD 3, PSA 78.92, QED 0.38
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-n2ccccc2=O)cc1F)c1ccc2c(Cl)c[nH]c2c1
InChIKey: LUXUICRDQDEJKF-PKTZIBPZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 506.97, ALogP 4.58, HBA 4, HBD 3, PSA 95.99, QED 0.37
Compound (SMILES): CC(C)CCNC(=O)C1(C(=O)N[C@H]2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: XLPQYPXPTMEQNC-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 528.58, ALogP 4.29, HBA 4, HBD 2, PSA 90.87, QED 0.53
Compound (SMILES): COCC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(C(=O)OC)cc2)CC1
InChIKey: WYYHNVBQKJKEOX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 447.54, ALogP 3.27, HBA 6, HBD 0, PSA 73.66, QED 0.52
Compound (SMILES): CC(C)CCNC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCC1
InChIKey: YOQLKBGBIOAQRL-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 433.55, ALogP 3.82, HBA 3, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): CC(c1ccccc1)n1ccnc1C1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIKey: JXUWRZZEVUREMV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 435.57, ALogP 5.71, HBA 3, HBD 0, PSA 38.13, QED 0.4
Compound (SMILES): COC(=O)c1cccc(Cn2ccnc2C2(c3ccccc3)CCN(C(=O)c3ccccc3)CC2)c1
InChIKey: DCXNTSYCYUPHPH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 479.58, ALogP 4.94, HBA 5, HBD 0, PSA 64.43, QED 0.37
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)NCCC3CCCC3)CCC2)N=C(c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: PPYFVEDKELWYPU-RUZDIDTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 554.61, ALogP 4.83, HBA 4, HBD 2, PSA 90.87, QED 0.48
Compound (SMILES): COC(=O)c1ccc(Cn2ccnc2C2(c3ccccc3)CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: QNBATKVAWDUJBE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 479.58, ALogP 4.94, HBA 5, HBD 0, PSA 64.43, QED 0.37
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)NCCC3CCCC3)CCC2)c2ccccc2-c2ccccc21
InChIKey: XBYFUOTUGGJJPQ-DEOSSOPVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 459.59, ALogP 4.35, HBA 3, HBD 2, PSA 78.51, QED 0.63
Compound (SMILES): CCN(CC)C(=O)c1ccc(Cn2ccnc2C2(c3ccccc3)CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: SQWPVZNZZYYIEF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 520.68, ALogP 5.64, HBA 4, HBD 0, PSA 58.44, QED 0.3
Compound (SMILES): CC(C)[C@H](O)NC(=O)C1(C(=O)N[C@H]2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: XCQZOSJEXBZVBN-YADHBBJMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 530.55, ALogP 3.22, HBA 5, HBD 3, PSA 111.1, QED 0.39
Compound (SMILES): COC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: JPBWDCWBMKUIAC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 375.47, ALogP 4.08, HBA 4, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): CC(C)[C@H](O)NC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCC1
InChIKey: AZBQJEQJQPTVRH-SFTDATJTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 435.52, ALogP 2.75, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: IDNSINQXOXDMHW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 389.5, ALogP 4.47, HBA 4, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): CCCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: MYVZSNZLGIJIOS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 403.53, ALogP 4.86, HBA 4, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): CC(C)C[C@H](O)NC(=O)C1(C(=O)N[C@H]2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: FUSBMRJPBQTQFI-JTHBVZDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 544.57, ALogP 3.61, HBA 5, HBD 3, PSA 111.1, QED 0.37
Compound (SMILES): CCCCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: AYZIEZVCYWKWBL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 417.55, ALogP 5.25, HBA 4, HBD 0, PSA 47.36, QED 0.49
Compound (SMILES): CC(C)C[C@H](O)NC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCC1
InChIKey: YCIRGESZBXDDDZ-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 449.55, ALogP 3.14, HBA 4, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): CC(C)OC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: LFIFXAGOMGUFLO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 403.53, ALogP 4.86, HBA 4, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C(OC1CCCCC1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: PUWQRUKUNAWTMP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 443.59, ALogP 5.78, HBA 4, HBD 0, PSA 47.36, QED 0.5
Compound (SMILES): CC(C)CC(F)(F)NC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCC1
InChIKey: YQYANUNHKQWXMY-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 469.53, ALogP 4.41, HBA 3, HBD 2, PSA 78.51, QED 0.49
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)N[C@@H](O)C3CCCCC3)CCC2)N=C(c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: YXAAEFGOUNJTQF-RPBOFIJWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 570.61, ALogP 4.15, HBA 5, HBD 3, PSA 111.1, QED 0.36