lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2C[C@@H](O)CN2CCC(C3CCNCC3)CC2)C1
InChIKey: YCTIEUYABNSKIG-PMERELPUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 670.71, ALogP 4.65, HBA 7, HBD 2, PSA 90.7, QED 0.36
Compound (SMILES): CN1CCC(C2CCN(C[C@H](O)Cn3nc(-c4ccc(Cl)c(C#Cc5ccc(Cl)cc5)c4)c4c3CCN(S(C)(=O)=O)C4)CC2)CC1
InChIKey: AFEWQUPETLCNGJ-HKBQPEDESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 684.73, ALogP 4.99, HBA 7, HBD 1, PSA 81.91, QED 0.35
Compound (SMILES): C[C@@]1(C(=O)Nc2nccs2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: CGMDMXYNDLBSNT-NRFANRHFSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 60 mins by fluorescence electrophoresis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.54, ALogP 3.53, HBA 9, HBD 3, PSA 116.13, QED 0.41
Compound (SMILES): COc1cccc2c1CCCC2NCCN1CCC(C2CCCCC2)CC1
InChIKey: LXALVNKDBHLWFP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 370.58, ALogP 4.95, HBA 3, HBD 1, PSA 24.5, QED 0.77
Compound (SMILES): O=c1[nH]c(CN2CCCCC2)nc2c1sc1ccc(Cl)cc12
InChIKey: DJOXKKRRSXGVNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 333.84, ALogP 3.78, HBA 4, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): Cc1ccccc1-c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIKey: OTLXPFZNAMLUDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 349.46, ALogP 4.17, HBA 4, HBD 1, PSA 48.99, QED 0.6
Compound (SMILES): COc1cccc2c1CCCC2CCC(=O)N1CCN(C2CCCCC2)CC1
InChIKey: HFJOSVHIASIIRD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 384.56, ALogP 4.37, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(C(=O)C2CCCCC2)CC1
InChIKey: XEPILBQRDLHXAR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.59, ALogP 4.62, HBA 3, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): O=c1[nH]c(CN2CCCNC2)nc2c1sc1ccc(Cl)cc12
InChIKey: MDBOHSQFSGLDSX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 334.83, ALogP 2.54, HBA 5, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): Cc1c(O)cccc1NCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1
InChIKey: AQCMZXFFUKRLMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 371.85, ALogP 4.42, HBA 5, HBD 3, PSA 78.01, QED 0.5
Compound (SMILES): CCc1ccc(-c2ccc3sc4c(=O)[nH]c(CN(C)C)nc4c3c2)cc1
InChIKey: JSOJYCSDBKJYSB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.49, ALogP 4.43, HBA 4, HBD 1, PSA 48.99, QED 0.58
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccccc3)cc12
InChIKey: RVEDMOLIJBWGQX-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 377.47, ALogP 3.37, HBA 5, HBD 2, PSA 69.22, QED 0.57
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccccn4)nc32)[C@H](O)[C@@H]1O
InChIKey: VICVZCMBYDYFRR-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 409.41, ALogP -0.97, HBA 10, HBD 4, PSA 147.31, QED 0.4
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCOCC1
InChIKey: VLLKWRAEZLDJEF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 289.42, ALogP 3.23, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): C=Cc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIKey: LGCIOVKFCKDKRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 285.37, ALogP 2.84, HBA 4, HBD 1, PSA 48.99, QED 0.8
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(/C=C/C4CC4)cc32)c(=O)[nH]1
InChIKey: CPHAAKSWOQSYIW-AATRIKPKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 325.44, ALogP 3.62, HBA 4, HBD 1, PSA 48.99, QED 0.8
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc(C#N)cc4)cc32)c(=O)[nH]1
InChIKey: PZACVAVZCMGALO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 360.44, ALogP 3.74, HBA 5, HBD 1, PSA 72.78, QED 0.6
Compound (SMILES): CNc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QPMWMOJXQPUBBF-BGIGGGFGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against Human recombinant Adenosine A1 receptor stably transfected in CHO cells using [3H]CCPA as radioligand
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 381.39, ALogP -0.12, HBA 9, HBD 4, PSA 125.55, QED 0.46
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CC[N+](C)(C2CCCCC2)CC1.[I-]
InChIKey: WWOMYJDHHOHGFY-UHFFFAOYSA-M
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 385.62, ALogP 4.99, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(Cl)cc12
InChIKey: DSUSQUXNJRQJMI-VIFPVBQESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 335.82, ALogP 2.36, HBA 5, HBD 2, PSA 69.22, QED 0.75
Compound (SMILES): O=c1[nH]c(CN2CC[C@@H](O)C2)nc2c1sc1ccc(Cl)cc12
InChIKey: DSUSQUXNJRQJMI-SECBINFHSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 335.82, ALogP 2.36, HBA 5, HBD 2, PSA 69.22, QED 0.75
Compound (SMILES): Cc1cscc1-c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIKey: ISYNRKKNWPXOCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 355.49, ALogP 4.24, HBA 5, HBD 1, PSA 48.99, QED 0.6
Compound (SMILES): COc1cccc2c1CCCC2CCC[N+]1(C)CC[N+](C)(C2CCCCC2)CC1.[I-].[I-]
InChIKey: SVLYPBDLWCTEAR-UHFFFAOYSA-L
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.65, ALogP 5.13, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): O=c1[nH]c(CN2CCCC(O)C2)nc2c1sc1ccc(Cl)cc12
InChIKey: SAVHQKIDKMSOHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 349.84, ALogP 2.75, HBA 5, HBD 2, PSA 69.22, QED 0.75
Compound (SMILES): O=c1[nH]c(CN2CCC(O)CC2)nc2c1sc1ccc(Cl)cc12
InChIKey: OXVJMSLQZGSFME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 349.84, ALogP 2.75, HBA 5, HBD 2, PSA 69.22, QED 0.75
Compound (SMILES): Cc1ccc(NCc2nc3c(sc4ccc(Cl)cc43)c(=O)[nH]2)cc1O
InChIKey: PQYUEAJNIVGPAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 371.85, ALogP 4.42, HBA 5, HBD 3, PSA 78.01, QED 0.5
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4cccnc4)cc32)c(=O)[nH]1
InChIKey: ZPMOHPZPZFESPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 336.42, ALogP 3.26, HBA 5, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccc(O)cc3)cc12
InChIKey: UPKYTOHUEMELIK-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 393.47, ALogP 3.08, HBA 6, HBD 3, PSA 89.45, QED 0.5
Compound (SMILES): CCC(=O)N(c1ccc(C(C)NC(=O)[C@H]2O[C@@H](c3nc4c(NC5CCCC5)ncnc4[nH]3)[C@H](O)[C@@H]2O)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: BNEDSCDAJNXWFC-QUKQHMBXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to adenosine receptor A1
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 710.88, ALogP 4.2, HBA 10, HBD 5, PSA 168.83, QED 0.14
Compound (SMILES): C#Cc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIKey: VJZFGXCKDFGGEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 283.36, ALogP 2.18, HBA 4, HBD 1, PSA 48.99, QED 0.73
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc(O)cc4)cc32)c(=O)[nH]1
InChIKey: PJNOYUGDEFSKQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 351.43, ALogP 3.57, HBA 5, HBD 2, PSA 69.22, QED 0.59
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc(N)cc4)cc32)c(=O)[nH]1
InChIKey: GXVGZXNLFFDMQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 350.45, ALogP 3.45, HBA 5, HBD 2, PSA 75.01, QED 0.56
Compound (SMILES): CONc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GWYJBOYUQUUQGN-BGIGGGFGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 397.39, ALogP -0.19, HBA 10, HBD 4, PSA 134.78, QED 0.35
Compound (SMILES): COc1cccc2c1CCCC2CCC[N+]1(C)CCN(C2CCCCC2)CC1.[I-]
InChIKey: SCVKIQSWSKYGBR-UHFFFAOYSA-M
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 385.62, ALogP 4.99, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(CCCC2CCCc3c(OC)cccc32)CC1
InChIKey: XBUZAXHMKYCWDI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 490.73, ALogP 6.42, HBA 4, HBD 0, PSA 24.94, QED 0.38
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc(OC(F)(F)F)cc4)cc32)c(=O)[nH]1
InChIKey: STJQTLCHUQJELE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.43, ALogP 4.77, HBA 5, HBD 1, PSA 58.22, QED 0.52
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc(O)c(F)c4)cc32)c(=O)[nH]1
InChIKey: RDPIVXMVUFXNIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 369.42, ALogP 3.71, HBA 5, HBD 2, PSA 69.22, QED 0.58
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc(N(C)C)cc4)cc32)c(=O)[nH]1
InChIKey: WQTAETIAWLTMKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.5, ALogP 3.93, HBA 5, HBD 1, PSA 52.23, QED 0.58
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: XYTDRWRAFKROSX-GRXQJBFDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 53800 nM (pChEMBL 4.269999980926514)
Descriptors: MW 454.44, ALogP -0.43, HBA 11, HBD 4, PSA 152.88, QED 0.3
Compound (SMILES): CNCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1
InChIKey: QQWAYVLBNKWVHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 279.75, ALogP 2.51, HBA 4, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CN(C)CC#Cc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIKey: BXADXKNHUSVYFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 340.45, ALogP 2.11, HBA 5, HBD 1, PSA 52.23, QED 0.74
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(C#CCCCCN4CCCCC4)cc32)c(=O)[nH]1
InChIKey: KEGTZWAXCSFQBQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 422.6, ALogP 4.21, HBA 5, HBD 1, PSA 52.23, QED 0.48
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4cncnc4)cc32)c(=O)[nH]1
InChIKey: RRHKBGWLQRCEFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 337.41, ALogP 2.66, HBA 6, HBD 1, PSA 74.77, QED 0.62
Compound (SMILES): COc1cccc2c1CCCC2CCCNCC(=O)NC1CCCCC1
InChIKey: FPZFBYULDIDYBF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 358.53, ALogP 3.93, HBA 3, HBD 2, PSA 50.36, QED 0.69
Compound (SMILES): O=c1[nH]c(CNc2ccc(O)cc2)nc2c1sc1ccc(Cl)cc12
InChIKey: ZTLCMRDEIUMTAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 357.82, ALogP 4.11, HBA 5, HBD 3, PSA 78.01, QED 0.48
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccccc4)cc32)c(=O)[nH]1
InChIKey: KSFKMCQSTBWUED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 335.43, ALogP 3.87, HBA 4, HBD 1, PSA 48.99, QED 0.62
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(N4CCCC4)cc32)c(=O)[nH]1
InChIKey: MACWFODIYDAOMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 328.44, ALogP 2.8, HBA 5, HBD 1, PSA 52.23, QED 0.8
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BGSWSYNOZJKVDX-PFHKOEEOSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 37933 nM (pChEMBL 4.420000076293945)
Descriptors: MW 544.74, ALogP 1.06, HBA 9, HBD 4, PSA 134.42, QED 0.28
Compound (SMILES): C1CCC(N2CCNCC2)CC1
InChIKey: XPDSXKIDJNKIQY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 168.28, ALogP 1.22, HBA 2, HBD 1, PSA 15.27, QED 0.63
Compound (SMILES): CC(=O)N1CCN(C2CCCCC2)CC1
InChIKey: HOHAKIGCFPDJJI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 210.32, ALogP 1.48, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CC(c1ccccc1)c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIKey: LMKPQMOEIJCWGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 363.49, ALogP 4.35, HBA 4, HBD 1, PSA 48.99, QED 0.59
Compound (SMILES): N#Cc1ccc(-c2ccc3sc4c(=O)[nH]c(CN5CC[C@H](O)C5)nc4c3c2)cc1
InChIKey: ODOJDGPBPYYKKL-INIZCTEOSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.48, ALogP 3.24, HBA 6, HBD 2, PSA 93.01, QED 0.55
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(N4CCCCC4)cc32)c(=O)[nH]1
InChIKey: MITSRVMYKFVRJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 342.47, ALogP 3.19, HBA 5, HBD 1, PSA 52.23, QED 0.79
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc(OCCCN)cc4)cc32)c(=O)[nH]1
InChIKey: OKUXRVPIXCSROX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 408.53, ALogP 3.59, HBA 6, HBD 2, PSA 84.24, QED 0.46
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(/C=C/C3CC3)cc12
InChIKey: OLLSIGPBXQELDV-XGACYXMMSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 367.47, ALogP 3.13, HBA 5, HBD 2, PSA 69.22, QED 0.74
Compound (SMILES): CCN1CCN(C2CCCCC2)CC1
InChIKey: LZUHHDDJFZHXAN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 196.34, ALogP 1.96, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): CC(=O)N1CCN(C)CC1
InChIKey: YSDBJKNOEWSFGA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 142.2, ALogP -0.22, HBA 2, HBD 0, PSA 23.55, QED 0.47
Compound (SMILES): C1CCC(N2CCN(C3CCCCC3)CC2)CC1
InChIKey: PMKYZLGUIDMJBM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 250.43, ALogP 3.27, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C(C1CCCCC1)N1CCN(C2CCCCC2)CC1
InChIKey: MAEICGOAHFFMEL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 278.44, ALogP 3.04, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4cccc(F)c4)cc32)c(=O)[nH]1
InChIKey: QNIVGJHTGPNPHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 353.42, ALogP 4.01, HBA 4, HBD 1, PSA 48.99, QED 0.61
Compound (SMILES): O=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(Br)cc12
InChIKey: SLGWCOFFSAFFES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 402.27, ALogP 4.22, HBA 5, HBD 3, PSA 78.01, QED 0.48
Compound (SMILES): O=c1[nH]c(CNCCc2ccccc2)nc2c1sc1ccc(Br)cc12
InChIKey: GQYGJJRBTBCMJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 414.33, ALogP 4.23, HBA 4, HBD 2, PSA 57.78, QED 0.48
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 130.1 nM (pChEMBL 6.889999866485596)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): C1CCC(CCCN2CCN(C3CCCCC3)CC2)CC1
InChIKey: SRTZUPKPXXWLQI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 292.51, ALogP 4.3, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): Cc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1
InChIKey: ZWYZINVJGGIDLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 250.71, ALogP 3.1, HBA 3, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): O=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(Cl)cc12
InChIKey: RLPCQQSZTQVWAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 357.82, ALogP 4.11, HBA 5, HBD 3, PSA 78.01, QED 0.52
Compound (SMILES): O=c1[nH]c(CNc2ccccc2O)nc2c1sc1ccc(Cl)cc12
InChIKey: LYZZPEGRDNPLAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 357.82, ALogP 4.11, HBA 5, HBD 3, PSA 78.01, QED 0.48
Compound (SMILES): O=c1[nH]c(CNCCc2cccc(O)c2)nc2c1sc1ccc(Cl)cc12
InChIKey: HETRNUQWOLKNPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 385.88, ALogP 3.83, HBA 5, HBD 3, PSA 78.01, QED 0.46
Compound (SMILES): O=c1[nH]c(COc2cccc(O)c2)nc2c1sc1ccc(Cl)cc12
InChIKey: SARSRHFTCLKGJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 358.81, ALogP 4.08, HBA 5, HBD 2, PSA 75.21, QED 0.58
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4cccc(Cl)c4)cc32)c(=O)[nH]1
InChIKey: CDTJUEGCVWKCSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.88, ALogP 4.52, HBA 4, HBD 1, PSA 48.99, QED 0.58
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc(OCC(O)CO)cc4)cc32)c(=O)[nH]1
InChIKey: FDCZCIGFGKWALA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 425.51, ALogP 2.6, HBA 7, HBD 3, PSA 98.68, QED 0.42
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc(Cl)c(F)c4)cc32)c(=O)[nH]1
InChIKey: OFVISGBWWVXCGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 387.87, ALogP 4.66, HBA 4, HBD 1, PSA 48.99, QED 0.56
Compound (SMILES): Cc1cc(=O)oc2cc(/N=C/c3ccccc3O)ccc12
InChIKey: HBTSRRQZYVYNDA-VCHYOVAHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorescence assay
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 279.3, ALogP 3.56, HBA 4, HBD 1, PSA 62.8, QED 0.58
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: PAFSPMXSTBOTSN-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 408.42, ALogP -0.37, HBA 9, HBD 4, PSA 134.42, QED 0.43
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: GWUTYPOQNDVGIT-GRXQJBFDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 438.44, ALogP -0.36, HBA 10, HBD 4, PSA 143.65, QED 0.4
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): COc1cccc2c1CCCC2CCCCCN1CCC(C2CCCCC2)CC1
InChIKey: YSWMUZMHYKEJLD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 397.65, ALogP 6.97, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCC(C2CCCCC2)CC1
InChIKey: MRPKDJVATMDGCK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 369.59, ALogP 6.19, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): O=c1[nH]c(CNc2ccccc2)nc2c1sc1ccc(Cl)cc12
InChIKey: JZBCCQDPELDKNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 341.82, ALogP 4.4, HBA 4, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: NNXJGFIMOCXDNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 338.23, ALogP 2.96, HBA 4, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4cc(F)cc(Cl)c4)cc32)c(=O)[nH]1
InChIKey: SCIQGAHHNPDKAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.87, ALogP 4.66, HBA 4, HBD 1, PSA 48.99, QED 0.56
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4cc(Cl)cc(Cl)c4)cc32)c(=O)[nH]1
InChIKey: VBYJPHHGLQMMJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.32, ALogP 5.17, HBA 4, HBD 1, PSA 48.99, QED 0.51
Compound (SMILES): O=C1CC[C@@]2(NCC#Cc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: AJQMWPWKTSOHEA-ZLPBPMGLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 489.02, ALogP 3.83, HBA 5, HBD 2, PSA 61.8, QED 0.64
Compound (SMILES): CN(C)CCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1
InChIKey: RKJBOGXNNPWZEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 307.81, ALogP 2.9, HBA 4, HBD 1, PSA 48.99, QED 0.81
Compound (SMILES): CN(C)CCCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1
InChIKey: DYYJJDFSLFXRAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 321.83, ALogP 3.29, HBA 4, HBD 1, PSA 48.99, QED 0.8
Compound (SMILES): CN(C)Cc1nc2c(sc3ccccc32)c(=O)[nH]1
InChIKey: FOKXPYMCQHYPFQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 259.33, ALogP 2.2, HBA 4, HBD 1, PSA 48.99, QED 0.77
Compound (SMILES): Cc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIKey: HBJGQSLQQKVOJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 273.36, ALogP 2.51, HBA 4, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(C(F)(F)F)cc32)c(=O)[nH]1
InChIKey: MBFRJIPAANIXOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 327.33, ALogP 3.22, HBA 4, HBD 1, PSA 48.99, QED 0.79
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccsc4)cc32)c(=O)[nH]1
InChIKey: CXZABFFSXIOBBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 341.46, ALogP 3.93, HBA 5, HBD 1, PSA 48.99, QED 0.61
Compound (SMILES): O=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(-c3ccsc3)cc12
InChIKey: VNMVTYUOFYWKCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.5, ALogP 5.18, HBA 6, HBD 3, PSA 78.01, QED 0.38
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ANVULPCYYRRANV-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 426.41, ALogP -0.23, HBA 9, HBD 4, PSA 134.42, QED 0.42
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCC(O)(C2CCCCC2)CC1
InChIKey: SRQQSSMLBDVMEK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki = 5.56 nM (pChEMBL 8.260000228881836)
Descriptors: MW 385.59, ALogP 5.3, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): O=c1[nH]c(CN2CCOCC2)nc2c1sc1ccc(Cl)cc12
InChIKey: AZJVHIQQEYWSIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 335.82, ALogP 2.62, HBA 5, HBD 1, PSA 58.22, QED 0.78
Compound (SMILES): COc1cccc(NCc2nc3c(sc4ccc(Cl)cc43)c(=O)[nH]2)c1
InChIKey: VJUHULVMBNZKEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 371.85, ALogP 4.41, HBA 5, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): O=c1[nH]c(CNc2cc(O)cc(O)c2)nc2c1sc1ccc(Cl)cc12
InChIKey: SJHSISOAEIVKHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 373.82, ALogP 3.81, HBA 6, HBD 4, PSA 98.24, QED 0.44
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4cccc(OC(F)(F)F)c4)cc32)c(=O)[nH]1
InChIKey: YQHNAPALHYCHHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 419.43, ALogP 4.77, HBA 5, HBD 1, PSA 58.22, QED 0.52
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4cccc(O)c4)cc32)c(=O)[nH]1
InChIKey: WYEFEPXWDJQFFI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 351.43, ALogP 3.57, HBA 5, HBD 2, PSA 69.22, QED 0.59
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc[nH]4)cc32)c(=O)[nH]1
InChIKey: YJNHMIYBHYMVLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 324.41, ALogP 3.19, HBA 4, HBD 2, PSA 64.78, QED 0.61
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccoc4)cc32)c(=O)[nH]1
InChIKey: PCRTYXJARRBTQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 325.39, ALogP 3.46, HBA 5, HBD 1, PSA 62.13, QED 0.63
Compound (SMILES): O=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(-c3ccccc3)cc12
InChIKey: FMYNFWDKPWRVHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.48, ALogP 5.12, HBA 5, HBD 3, PSA 78.01, QED 0.39
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccsc3)cc12
InChIKey: JZJFOEZBTQXBKQ-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.5, ALogP 3.43, HBA 6, HBD 2, PSA 69.22, QED 0.57
Compound (SMILES): COc1cccc2c1CCCC2CCCC1CCN(C2CCCCC2)CC1
InChIKey: SWKIYRJZRRXZFW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 369.59, ALogP 6.33, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): COc1cccc2c1CCCC2OCCN1CCC(C2CCCCC2)CC1
InChIKey: KLNBYXPVESPEMQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 371.57, ALogP 5.38, HBA 3, HBD 0, PSA 21.7, QED 0.67
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1
InChIKey: PRPKIYKNDIOAEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 293.78, ALogP 2.85, HBA 4, HBD 1, PSA 48.99, QED 0.79
Compound (SMILES): CCc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIKey: TWVUWPGFFNHEDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 287.39, ALogP 2.76, HBA 4, HBD 1, PSA 48.99, QED 0.81
Compound (SMILES): CC(C)c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIKey: BUZDEHLSGHZEBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 301.42, ALogP 3.32, HBA 4, HBD 1, PSA 48.99, QED 0.81
Compound (SMILES): CCOc1ccc(-c2cc(-c3ccsc3)[nH]c(=N)c2C#N)cc1
InChIKey: WZCMWVDGUSMHBO-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A by fluorescence polarization assay using cAMP as substrate
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 321.41, ALogP 4.16, HBA 4, HBD 2, PSA 72.66, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(=O)ccc(=O)n2-c2ccccc2)CC1
InChIKey: GBFVASGLDJOASI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 420.51, ALogP 2.22, HBA 7, HBD 0, PSA 59.71, QED 0.59
Compound (SMILES): O=c1ccc(=O)n(-c2ccccc2)n1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: JKAGFPNHDXRGJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 424.93, ALogP 2.86, HBA 6, HBD 0, PSA 50.48, QED 0.61
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6sc(N)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KRVCHLIPXSYGHJ-KNVGJEHWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP 1B
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 510.79, ALogP 7.63, HBA 4, HBD 2, PSA 76.21, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2c(=O)ccc(=O)n2-c2ccccc2)CC1
InChIKey: RBLFCZAQJBFHEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 434.54, ALogP 2.61, HBA 7, HBD 0, PSA 59.71, QED 0.51
Compound (SMILES): O=c1c2ccccc2ncn1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: XGTCJFHULKEJKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 396.92, ALogP 3.65, HBA 5, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): O=C(C#Cc1ccccc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: AUEDLHXOLUMDQZ-FQYQUSJJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 468.55, ALogP 2.7, HBA 5, HBD 2, PSA 78.87, QED 0.68
Compound (SMILES): CNc1ncc2c(n1)C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]1(C)C2
InChIKey: DBMFKTYFISFQJR-FPFQSWSYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP 1B
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 519.77, ALogP 7.42, HBA 4, HBD 2, PSA 75.11, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cnc3ccccc3c2=O)CC1
InChIKey: SAEHJLWUBHWWAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 378.48, ALogP 2.62, HBA 6, HBD 0, PSA 50.6, QED 0.66
Compound (SMILES): O=C(C#Cc1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: IHNDXKFQLVXZPN-FQYQUSJJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 503, ALogP 3.35, HBA 5, HBD 2, PSA 78.87, QED 0.63