lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NC(=O)NCc2cccs2)ccc1N1CCC(N2CCCC2C)C1
InChIKey: CCDWSMJPLNHEDZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 398.58, ALogP 4.44, HBA 4, HBD 2, PSA 47.61, QED 0.78
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)NCc3cc(Cl)cc(Cl)c3)cc2)C1
InChIKey: OJGQPGKTJLEYTJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 447.41, ALogP 5.38, HBA 3, HBD 2, PSA 47.61, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)NCc2cc(Cl)cc(Cl)c2)ccc1N1CCC(N2CCCC2C)C1
InChIKey: KBIMBEHOSLKBMG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 461.44, ALogP 5.69, HBA 3, HBD 2, PSA 47.61, QED 0.6
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)C1
InChIKey: FHQXJBWKUFXPSH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 456.59, ALogP 6.19, HBA 4, HBD 2, PSA 56.84, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1N1CCC(N2CCCC2C)C1
InChIKey: CPLAFNKZMOZIDZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 470.62, ALogP 6.49, HBA 4, HBD 2, PSA 56.84, QED 0.43
Compound (SMILES): O=C(Nc1ccc(OCCCN2CCCCC2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: KNEPUUPQUYRNID-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 422.36, ALogP 5.89, HBA 3, HBD 2, PSA 53.6, QED 0.55
Compound (SMILES): Cc1c(Cl)cc(NC(=O)Nc2ccc(OCCCN3CCCCC3)cc2)cc1Cl
InChIKey: MHCPZQVCEMWMCX-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 436.38, ALogP 6.2, HBA 3, HBD 2, PSA 53.6, QED 0.51
Compound (SMILES): O=C(Nc1ccc(OCCCN2CCCCC2)cc1)Nc1ccc(F)cc1F
InChIKey: YOHPTBKDVIHOCX-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 389.45, ALogP 4.86, HBA 3, HBD 2, PSA 53.6, QED 0.66
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=S)Nc2ccc(OCC(C)C)cc2)cc1
InChIKey: HSQYVRJHKHVEKA-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.6, ALogP 5.25, HBA 4, HBD 2, PSA 45.76, QED 0.49
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1
InChIKey: GURFDWVYTCEBLB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 433.38, ALogP 5.7, HBA 3, HBD 2, PSA 47.61, QED 0.65
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: TXYHNJMNQMYNTO-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 447.41, ALogP 6.01, HBA 3, HBD 2, PSA 47.61, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(Cl)cc(Cl)c2)ccc1N1CCC(N2CCCC2C)C1
InChIKey: RHEVIGLLTLURAQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 447.41, ALogP 6.01, HBA 3, HBD 2, PSA 47.61, QED 0.6
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)NC3CCCCC3)cc2)C1
InChIKey: ZFXGNBOXQNGCFE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 370.54, ALogP 4.2, HBA 3, HBD 2, PSA 47.61, QED 0.83
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)NC1CCCCC1
InChIKey: CTQMYZRBBXTDJI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 384.57, ALogP 4.51, HBA 3, HBD 2, PSA 47.61, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)NC2CCCCC2)ccc1N1CCC(N2CCCC2C)C1
InChIKey: VMHFMQVWQIGSIQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 384.57, ALogP 4.51, HBA 3, HBD 2, PSA 47.61, QED 0.8
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)N3CCN(C)CC3)cc2)C1
InChIKey: WGDBSIUKEGGNAD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 371.53, ALogP 2.53, HBA 4, HBD 1, PSA 42.06, QED 0.89
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)N1CCN(C)CC1
InChIKey: PHOGKWBKNQASCX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 385.56, ALogP 2.84, HBA 4, HBD 1, PSA 42.06, QED 0.87
Compound (SMILES): Cc1cc(NC(=O)N2CCN(C)CC2)ccc1N1CCC(N2CCCC2C)C1
InChIKey: XIGBTIXFXCZLOP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 385.56, ALogP 2.84, HBA 4, HBD 1, PSA 42.06, QED 0.87
Compound (SMILES): O=C(CCCCCCC(=O)NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)NO
InChIKey: DCORLUUYPCXZBD-QQXOQPBASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1305.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: QOAOLJDIUMCTMF-FTNIFCOMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 1206.93
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(N)=O
InChIKey: INQWRMKPKQZIOZ-HOZBKMJVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 1231.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(N)=O
InChIKey: NJBAWVLSMORLFD-NEWXAXLISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1466.67
Compound (SMILES): NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](CCC(=O)NCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: UBIDQBXUAQEXHG-QXDQPINWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1315
Compound (SMILES): NC(=O)[C@H](CCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OXWUDPZQSYWZFQ-HDUUNEDUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1059.28
Compound (SMILES): Cl.O=C(NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)OCC1c2ccccc2-c2ccccc21
InChIKey: HUULKCXVYRWYPX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 559.71, ALogP 6.27, HBA 4, HBD 1, PSA 61.88, QED 0.26
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: TZHRPPAWFBZUEC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 467.57, ALogP 4.02, HBA 4, HBD 0, PSA 60.93, QED 0.49
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)N1CC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: NFNVHOJPCBLNLM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 467.57, ALogP 4.02, HBA 4, HBD 0, PSA 60.93, QED 0.49
Compound (SMILES): O=C(NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)c1ccccc1
InChIKey: HPHFJEIBAYXGJV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 455.6, ALogP 4.55, HBA 3, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Cl
InChIKey: NBIFFUUTIJLCTP-LJSWWFPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 789.98, ALogP 2.86, HBA 8, HBD 6, PSA 186.2, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: WRWJIXPKEOGFRL-SVWSIEHRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 875.08, ALogP 2.61, HBA 9, HBD 7, PSA 215.3, QED 0.06
Compound (SMILES): CC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: QABZKUPOTSMQRW-CSYVQODNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 903.14, ALogP 3.39, HBA 9, HBD 7, PSA 215.3, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: MAQUSQDHEVVQSF-QVXITYKDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 915.15, ALogP 3.48, HBA 9, HBD 6, PSA 206.51, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: FSWZYRBMNOBTEJ-HIUUOTSJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 889.11, ALogP 3, HBA 9, HBD 7, PSA 215.3, QED 0.06
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: RFSXTWRAEJMNPX-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Mus musculus
UniProt: P70172
Assay: Inhibition of mouse ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 474.62, ALogP 3.67, HBA 6, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: CYDNTKYPQAZFFS-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62633
Assay: Inhibition of rat ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 524.71, ALogP 3.48, HBA 7, HBD 3, PSA 121.8, QED 0.3
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: DMZZOWRLYKBJBA-DNQXCXABSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition Assay: On the day of the uptake experiment, 10 mM HEPES was added to Hank's Balanced Salt Solution, and the pH was adjusted to 7.4 with TRIS (HBSSH). The assay buffer was prepared by adding 100 uM [3H]-taurocholate and 10 uM cold taurocholate to room temperature HBSSH. A separate washing buffer was prepared by adding 10 uM cold taurocholate to HBSSH (30 ml per assay plate) and placed on ice. Using 100% DMSO, 8 point, 3-fold dilution curves for each test compound was prepared starting at 200 uM. Similarly, an 8 point dose response curve was prepared of the control compound [(3R,5R)-3-butyl-3-ethyl-7,8-bis(methyloxy)-5-phenyl-2,3,4,5-tetrahydro-1,4-benzothiazepine 1,1-dioxide (Brieaddy, L. E. WO9605188, 1996)] starting at 1.8 mM. Drug plates were created by adding 3 uL of each concentration to a v-bottom 96-well plate then diluted 60-fold with 177 uL of assay buffer. Plates were removed from the incubator and allowed to cool to ambient temperature.
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 510.59, ALogP 3.73, HBA 6, HBD 4, PSA 124.96, QED 0.36
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: GBRHFISMMYLSMJ-KAYWLYCHSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition Assay: On the day of the uptake experiment, 10 mM HEPES was added to Hank's Balanced Salt Solution, and the pH was adjusted to 7.4 with TRIS (HBSSH). The assay buffer was prepared by adding 100 uM [3H]-taurocholate and 10 uM cold taurocholate to room temperature HBSSH. A separate washing buffer was prepared by adding 10 uM cold taurocholate to HBSSH (30 ml per assay plate) and placed on ice. Using 100% DMSO, 8 point, 3-fold dilution curves for each test compound was prepared starting at 200 uM. Similarly, an 8 point dose response curve was prepared of the control compound [(3R,5R)-3-butyl-3-ethyl-7,8-bis(methyloxy)-5-phenyl-2,3,4,5-tetrahydro-1,4-benzothiazepine 1,1-dioxide (Brieaddy, L. E. WO9605188, 1996)] starting at 1.8 mM. Drug plates were created by adding 3 uL of each concentration to a v-bottom 96-well plate then diluted 60-fold with 177 uL of assay buffer. Plates were removed from the incubator and allowed to cool to ambient temperature.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 532.66, ALogP 3.47, HBA 7, HBD 3, PSA 133.24, QED 0.38
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: CZGVOBIGEBDYTP-VSGBNLITSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Mus musculus
UniProt: P70172
Assay: Inhibition of mouse ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 546.69, ALogP 3.91, HBA 7, HBD 4, PSA 142.03, QED 0.29
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)NC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: CBEGSDRGWQQNQF-LOYHVIPDSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition Assay: On the day of the uptake experiment, 10 mM HEPES was added to Hank's Balanced Salt Solution, and the pH was adjusted to 7.4 with TRIS (HBSSH). The assay buffer was prepared by adding 100 uM [3H]-taurocholate and 10 uM cold taurocholate to room temperature HBSSH. A separate washing buffer was prepared by adding 10 uM cold taurocholate to HBSSH (30 ml per assay plate) and placed on ice. Using 100% DMSO, 8 point, 3-fold dilution curves for each test compound was prepared starting at 200 uM. Similarly, an 8 point dose response curve was prepared of the control compound [(3R,5R)-3-butyl-3-ethyl-7,8-bis(methyloxy)-5-phenyl-2,3,4,5-tetrahydro-1,4-benzothiazepine 1,1-dioxide (Brieaddy, L. E. WO9605188, 1996)] starting at 1.8 mM. Drug plates were created by adding 3 uL of each concentration to a v-bottom 96-well plate then diluted 60-fold with 177 uL of assay buffer. Plates were removed from the incubator and allowed to cool to ambient temperature.
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 588.72, ALogP 3.87, HBA 7, HBD 4, PSA 159.1, QED 0.26
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN3CCC[C@H]3C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: PONARRZYCQPRIZ-DANFDKMISA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition Assay: On the day of the uptake experiment, 10 mM HEPES was added to Hank's Balanced Salt Solution, and the pH was adjusted to 7.4 with TRIS (HBSSH). The assay buffer was prepared by adding 100 uM [3H]-taurocholate and 10 uM cold taurocholate to room temperature HBSSH. A separate washing buffer was prepared by adding 10 uM cold taurocholate to HBSSH (30 ml per assay plate) and placed on ice. Using 100% DMSO, 8 point, 3-fold dilution curves for each test compound was prepared starting at 200 uM. Similarly, an 8 point dose response curve was prepared of the control compound [(3R,5R)-3-butyl-3-ethyl-7,8-bis(methyloxy)-5-phenyl-2,3,4,5-tetrahydro-1,4-benzothiazepine 1,1-dioxide (Brieaddy, L. E. WO9605188, 1996)] starting at 1.8 mM. Drug plates were created by adding 3 uL of each concentration to a v-bottom 96-well plate then diluted 60-fold with 177 uL of assay buffer. Plates were removed from the incubator and allowed to cool to ambient temperature.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 514.69, ALogP 4.55, HBA 6, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnn(C)c1
InChIKey: WNDGHBGOWDZMFV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 catalytic domain (unknown origin)
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 436.52, ALogP 2.45, HBA 8, HBD 2, PSA 106.56, QED 0.64
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N(C)C)cc1C
InChIKey: OQFJVKISHDFZAI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 catalytic domain (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 490.61, ALogP 3.48, HBA 8, HBD 2, PSA 104.87, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)c(OC)c1
InChIKey: RDKLGCPXEDPZSY-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 catalytic domain (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 492.58, ALogP 3.73, HBA 8, HBD 2, PSA 107.2, QED 0.52
Compound (SMILES): COc1ncc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)c(OC)n1
InChIKey: WWDWOMMRJQGUCP-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 catalytic domain (unknown origin)
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 494.55, ALogP 2.52, HBA 10, HBD 2, PSA 132.98, QED 0.51
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N2CCCC2)nc1
InChIKey: VPXIEFUGNNHLBL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 catalytic domain (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 503.61, ALogP 3.1, HBA 9, HBD 2, PSA 117.76, QED 0.53
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N2CCOCC2)nc1
InChIKey: XABGTSAIKICGRS-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 catalytic domain (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 519.61, ALogP 2.34, HBA 10, HBD 2, PSA 126.99, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)c(OC)n1
InChIKey: AMXBWRBOUBSUAT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 catalytic domain (unknown origin)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 493.56, ALogP 3.12, HBA 9, HBD 2, PSA 120.09, QED 0.52
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N(C)C)nc1
InChIKey: GLTRPLIVNQNBHH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 catalytic domain (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 477.57, ALogP 2.57, HBA 9, HBD 2, PSA 117.76, QED 0.56
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N2CCCCC2)nc1
InChIKey: IVOAXSGBMHDTDB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 catalytic domain (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 517.63, ALogP 3.49, HBA 9, HBD 2, PSA 117.76, QED 0.51
Compound (SMILES): COc1ncc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)cn1
InChIKey: DCQBHFJFGDDQBX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 catalytic domain (unknown origin)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 464.53, ALogP 2.51, HBA 9, HBD 2, PSA 123.75, QED 0.57
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccccc1SC
InChIKey: PZIXUYUSXHTDMQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 catalytic domain (unknown origin)
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 492.65, ALogP 4.82, HBA 7, HBD 2, PSA 88.74, QED 0.46
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccc(F)cc1F
InChIKey: VPVDKHHTSRRQIC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 catalytic domain (unknown origin)
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 482.53, ALogP 4.38, HBA 6, HBD 2, PSA 88.74, QED 0.55
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccccc1F
InChIKey: SAIAYWVOMQPPPV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 catalytic domain (unknown origin)
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 464.54, ALogP 4.24, HBA 6, HBD 2, PSA 88.74, QED 0.57
Compound (SMILES): COc1ccccc1-c1cc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)ccc1OC
InChIKey: OGNSCBUIWHMJDQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 catalytic domain (unknown origin)
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 476.58, ALogP 4.11, HBA 7, HBD 2, PSA 97.97, QED 0.53
Compound (SMILES): COc1ccc(OC)c(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCCO)c4C(=O)NC3)ccc2OC)c1
InChIKey: FFXCTKWFKAXTNX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 catalytic domain (unknown origin)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 506.6, ALogP 4.12, HBA 8, HBD 2, PSA 107.2, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCCO)c4C(=O)NC3)ccc2OC)c(OC)c1
InChIKey: RWWFHFRPVDTCEA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 catalytic domain (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 506.6, ALogP 4.12, HBA 8, HBD 2, PSA 107.2, QED 0.48
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccc(C(=O)O)cc1
InChIKey: KSARATJZWPCTAM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 catalytic domain (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 490.56, ALogP 3.8, HBA 7, HBD 3, PSA 126.04, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCCO)c4C(=O)NC3)ccc2OC)cn1
InChIKey: NIQGDYZTRFVZLQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 catalytic domain (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 477.57, ALogP 3.51, HBA 8, HBD 2, PSA 110.86, QED 0.54
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1cnn(C)c1
InChIKey: SLYYYHBWJYLEDC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 catalytic domain (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 450.54, ALogP 2.84, HBA 8, HBD 2, PSA 106.56, QED 0.6
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1cnc(N(C)C)cc1C
InChIKey: BOHRYBPFPSNUAN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 catalytic domain (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 504.64, ALogP 3.87, HBA 8, HBD 2, PSA 104.87, QED 0.51
Compound (SMILES): COc1ncc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCCO)c4C(=O)NC3)ccc2OC)c(OC)n1
InChIKey: INWHTQPWBAMZQW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 catalytic domain (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 508.58, ALogP 2.91, HBA 10, HBD 2, PSA 132.98, QED 0.47
Compound (SMILES): CC(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C.O=C(O)/C=C/C(=O)O
InChIKey: PXFWKFACTZMARS-ZOEOTTPFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 481.08, ALogP 2.89, HBA 5, HBD 3, PSA 98.9, QED 0.48
Compound (SMILES): CC(C)NC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C.O=C(O)/C=C/C(=O)O
InChIKey: GBNIOYJUCCMFRT-NRYBFVPUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 467.05, ALogP 2.64, HBA 5, HBD 3, PSA 98.9, QED 0.52
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C.O=C(O)/C=C/C(=O)O
InChIKey: FTDWVSJHXBNDIK-ZOEOTTPFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 495.11, ALogP 3.28, HBA 5, HBD 3, PSA 98.9, QED 0.49
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C.O=C(O)/C=C/C(=O)O
InChIKey: HWZFJJSOADYVRL-UWGBBMEKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 481.08, ALogP 3.03, HBA 5, HBD 3, PSA 98.9, QED 0.5
Compound (SMILES): C[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C.O=C(O)/C=C/C(=O)O
InChIKey: PRANMCJACNSRIR-FFXVAJBUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 467.05, ALogP 2.64, HBA 5, HBD 3, PSA 98.9, QED 0.55
Compound (SMILES): Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCC(C)(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: YMDGKVKOOQXIMK-UWGBBMEKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 464.63, ALogP 2.44, HBA 5, HBD 3, PSA 98.9, QED 0.55
Compound (SMILES): CC(C)CNC(=O)C(C)(C)C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C.O=C(O)/C=C/C(=O)O
InChIKey: WAGAVQUZTZABMR-YUOYOIGASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 485.04, ALogP 2.78, HBA 5, HBD 3, PSA 98.9, QED 0.5
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)O.O=C(O)/C=C/C(=O)O
InChIKey: QDVGDYYOCOUBSP-NRYBFVPUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 497.08, ALogP 2, HBA 6, HBD 4, PSA 119.13, QED 0.39
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)CO.O=C(O)/C=C/C(=O)O
InChIKey: VBASBCIQPQJXLW-ZOEOTTPFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 511.11, ALogP 2.25, HBA 6, HBD 4, PSA 119.13, QED 0.36
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)CO.O=C(O)/C=C/C(=O)O
InChIKey: AKPKEPNKGHGDBE-UWGBBMEKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 497.08, ALogP 2.01, HBA 6, HBD 4, PSA 119.13, QED 0.37
Compound (SMILES): O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NCC3(F)CCNCC3)nc12
InChIKey: PRDCOFAMJJLIRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 408.44, ALogP 2.36, HBA 7, HBD 4, PSA 112.03, QED 0.4
Compound (SMILES): O=C(Nc1c[nH]c2ncc(-c3ccccc3F)cc12)c1cnn2ccc(NCC3CCNCC3)nc12
InChIKey: UCLIZEJSCGLLJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 484.54, ALogP 4.08, HBA 7, HBD 4, PSA 112.03, QED 0.29
Compound (SMILES): O=C(Nc1c[nH]c2ncc(-c3ccccc3F)cc12)c1cnn2ccc(NC[C@H]3CCNC[C@@H]3F)nc12
InChIKey: BEXSRDRFSVXXPU-VFNWGFHPSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 502.53, ALogP 4.02, HBA 7, HBD 4, PSA 112.03, QED 0.28
Compound (SMILES): O=C(Nc1c[nH]c2ncc(-c3c(F)cccc3F)cc12)c1cnn2ccc(NC[C@H]3CCNC[C@@H]3F)nc12
InChIKey: TWIFKBILIHXMMI-VLIAUNLRSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 520.52, ALogP 4.16, HBA 7, HBD 4, PSA 112.03, QED 0.27
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cnn2c(O)cc(C3CCNCC3)nc12
InChIKey: SBDJADVTLNKDBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 355.37, ALogP 2.29, HBA 6, HBD 3, PSA 91.55, QED 0.67
Compound (SMILES): N#Cc1ccc(Cc2cc(O)n3ncc(C(=O)Nc4ccc(F)cc4)c3n2)cc1
InChIKey: GVDYBVYAFKPQRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 387.37, ALogP 3.29, HBA 6, HBD 2, PSA 103.31, QED 0.56
Compound (SMILES): N#Cc1ccc(Cc2cc(O)n3ncc(C(=O)Nc4c[nH]c5ncccc45)c3n2)cc1
InChIKey: DITFQVUGUFEPMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 409.41, ALogP 3.03, HBA 7, HBD 3, PSA 131.99, QED 0.42
Compound (SMILES): O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NCCc3ccccc3)nc12
InChIKey: LFIGQSNDWNUIJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 397.44, ALogP 3.51, HBA 6, HBD 3, PSA 100, QED 0.41
Compound (SMILES): O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NCC3CCNCC3)nc12
InChIKey: NQILECKDJCJFOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 390.45, ALogP 2.27, HBA 7, HBD 4, PSA 112.03, QED 0.42
Compound (SMILES): O=C(Nc1c[nH]c2ncc(-c3c(F)cccc3F)cc12)c1cnn2ccc(NCC3CCNCC3)nc12
InChIKey: VKNMCBUJJJKJQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 502.53, ALogP 4.21, HBA 7, HBD 4, PSA 112.03, QED 0.28
Compound (SMILES): O=C(Nc1c[nH]c2ccc(-c3c(F)cccc3F)cc12)c1cnn2ccc(NCC3CCNCC3)nc12
InChIKey: ZSSJFQNBWZACGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 501.54, ALogP 4.82, HBA 6, HBD 4, PSA 99.14, QED 0.27
Compound (SMILES): O=C(Nc1c[nH]c2ccc(-c3c(F)cccc3F)nc12)c1cnn2ccc(NCC3CCNCC3)nc12
InChIKey: YHYRJMSQKKPUGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 502.53, ALogP 4.21, HBA 7, HBD 4, PSA 112.03, QED 0.28
Compound (SMILES): O=C(Nc1c[nH]c2ncc(-c3c(F)cccc3F)cc12)c1cnn2ccc(CCC3CCNCC3)nc12
InChIKey: ZNOTUHKIYPIPHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 501.54, ALogP 4.74, HBA 6, HBD 3, PSA 100, QED 0.31
Compound (SMILES): O=C(Nc1c[nH]c2ncc(-c3c(F)cccc3F)cc12)c1cnn2ccc(OCC3CCNCC3)nc12
InChIKey: TWPUKPNAJWOXOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 503.51, ALogP 4.18, HBA 7, HBD 3, PSA 109.23, QED 0.32
Compound (SMILES): O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NC[C@@H]3CCNC[C@@H]3F)nc12
InChIKey: CDQXYOYHHLAARJ-WFASDCNBSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.44, ALogP 2.22, HBA 7, HBD 4, PSA 112.03, QED 0.4
Compound (SMILES): O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NC[C@H]3CCNC[C@H]3F)nc12
InChIKey: CDQXYOYHHLAARJ-IUODEOHRSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 408.44, ALogP 2.22, HBA 7, HBD 4, PSA 112.03, QED 0.4
Compound (SMILES): O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NC[C@H]3CCNC[C@@H]3F)nc12
InChIKey: CDQXYOYHHLAARJ-DOMZBBRYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 408.44, ALogP 2.22, HBA 7, HBD 4, PSA 112.03, QED 0.4
Compound (SMILES): O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NC[C@@H]3CCNC[C@H]3F)nc12
InChIKey: CDQXYOYHHLAARJ-SWLSCSKDSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.44, ALogP 2.22, HBA 7, HBD 4, PSA 112.03, QED 0.4
Compound (SMILES): Cc1cccc(Cl)c1-c1nc2c(=O)[nH]c3cc(-c4ccccc4)ccc3c2[nH]1
InChIKey: QEECLILKOYZESR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.85, ALogP 5.7, HBA 2, HBD 2, PSA 61.54, QED 0.41
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)ccc2c2[nH]c(-c3c(Cl)cccc3C(F)(F)F)nc12
InChIKey: HRSOWEMVVPAURP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.82, ALogP 6.41, HBA 2, HBD 2, PSA 61.54, QED 0.33
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)ccc2c2[nH]c(-c3c(Cl)cccc3[N+](=O)[O-])nc12
InChIKey: SUERHDHTNGFCPM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.82, ALogP 5.3, HBA 4, HBD 2, PSA 104.68, QED 0.31
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)ccc2c2[nH]c(-c3c(F)cccc3Cl)nc12
InChIKey: VTGCIWWYBFGGNJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane synthase (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 389.82, ALogP 5.53, HBA 2, HBD 2, PSA 61.54, QED 0.42
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)[nH]c(=O)c1nc(-c3c(F)cccc3Cl)[nH]c12
InChIKey: FTNFWJGKFMEIIN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.84, ALogP 5.84, HBA 2, HBD 2, PSA 61.54, QED 0.39
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)[nH]c(=O)c2nc(-c4c(F)cccc4Cl)[nH]c23)c1
InChIKey: KTVYEQQSGWOYNO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.84, ALogP 5.84, HBA 2, HBD 2, PSA 61.54, QED 0.39
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)[nH]c(=O)c2nc(-c4c(F)cccc4Cl)[nH]c23)cc1
InChIKey: YOUUXSOSPBCMRE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.84, ALogP 5.84, HBA 2, HBD 2, PSA 61.54, QED 0.39
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3Cl)ccc2c2[nH]c(-c3c(F)cccc3Cl)nc12
InChIKey: AVUOMYZMGMHQBM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.26, ALogP 6.18, HBA 2, HBD 2, PSA 61.54, QED 0.36