lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(OC)c(OC)c1
InChIKey: NOIBJKOGTIRXOG-CDKLIATISA-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 cells
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 1143.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATJZNASWBNGJGA-UPKFDLETSA-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 cells
Measurement: IC50 = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 1237.38
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCC3)[nH]c3ccc(Cl)cc23)c1
InChIKey: DQAHTOGPWKESEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.97, ALogP 4.05, HBA 4, HBD 2, PSA 82.27, QED 0.62
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCC3)[nH]c3ccc(Br)cc23)c1
InChIKey: SVNKYELSAOAWPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 490.42, ALogP 4.16, HBA 4, HBD 2, PSA 82.27, QED 0.56
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCC3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: PRXSJOIEHROIED-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 456.52, ALogP 3.31, HBA 6, HBD 2, PSA 125.41, QED 0.43
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCCC3)[nH]c3ccc(Cl)cc23)c1
InChIKey: XLGMFHHPUVDLQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460, ALogP 4.44, HBA 4, HBD 2, PSA 82.27, QED 0.59
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCCC3)[nH]c3ccc(Br)cc23)c1
InChIKey: DRBRRJMHVFQSGA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 504.45, ALogP 4.55, HBA 4, HBD 2, PSA 82.27, QED 0.53
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCCC3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: BAWOOMZYWPDRIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 470.55, ALogP 3.7, HBA 6, HBD 2, PSA 125.41, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCOCC3)[nH]c3ccc(Cl)cc23)c1
InChIKey: YPIUHVHEJAWBSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 461.97, ALogP 3.29, HBA 5, HBD 2, PSA 91.5, QED 0.61
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCOCC3)[nH]c3ccc(Br)cc23)c1
InChIKey: IWACPMPTESNBJQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.42, ALogP 3.4, HBA 5, HBD 2, PSA 91.5, QED 0.55
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCOCC3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: CJEZVSMISZHZPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 472.52, ALogP 2.55, HBA 7, HBD 2, PSA 134.64, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCOCC3)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: MRLOZCSRZCFVID-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 479.96, ALogP 3.43, HBA 5, HBD 2, PSA 91.5, QED 0.58
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: GKFAGGGLMOZPIH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 452.96, ALogP 5.2, HBA 3, HBD 2, PSA 79.03, QED 0.44
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3)[nH]c3ccc(Br)cc23)c1
InChIKey: JPCKHEPAIUGOPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 497.41, ALogP 5.31, HBA 3, HBD 2, PSA 79.03, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: NIVASVQLFPNGLI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 463.52, ALogP 4.46, HBA 5, HBD 2, PSA 122.17, QED 0.32
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: OSEJQKRMCRXNGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 470.95, ALogP 5.34, HBA 3, HBD 2, PSA 79.03, QED 0.41
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCCC3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HCHWEIKWIMESSG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460, ALogP 4.1, HBA 4, HBD 2, PSA 82.27, QED 0.58
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCCC3)[nH]c3ccc(Br)cc23)c1
InChIKey: UOCCGDIKJCMXJN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 504.45, ALogP 4.21, HBA 4, HBD 2, PSA 82.27, QED 0.53
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCCC3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: PFRJQTJGGPDBBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 470.55, ALogP 3.35, HBA 6, HBD 2, PSA 125.41, QED 0.4
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCCC3)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: RXTIGNVTYIJYQG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 477.99, ALogP 4.24, HBA 4, HBD 2, PSA 82.27, QED 0.56
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCOCC3)[nH]c3ccc(Cl)cc23)c1
InChIKey: RSMDWRBHFSCRLN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 476, ALogP 3.33, HBA 5, HBD 2, PSA 91.5, QED 0.57
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCOCC3)[nH]c3ccc(Br)cc23)c1
InChIKey: ZRSXMNIQIWUHTL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 520.45, ALogP 3.44, HBA 5, HBD 2, PSA 91.5, QED 0.52
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCOCC3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: IRKMFAYFJNDDOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 486.55, ALogP 2.59, HBA 7, HBD 2, PSA 134.64, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCOCC3)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: FRSMLZNFUCDNPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 493.99, ALogP 3.47, HBA 5, HBD 2, PSA 91.5, QED 0.55
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: PSJAXWANWSDNBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 466.99, ALogP 5.24, HBA 3, HBD 2, PSA 79.03, QED 0.41
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccccc3)[nH]c3ccc(Br)cc23)c1
InChIKey: XGSPOMGPMJAGAH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 511.44, ALogP 5.35, HBA 3, HBD 2, PSA 79.03, QED 0.37
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccccc3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: HCYAKUPQJAVYPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 477.54, ALogP 4.5, HBA 5, HBD 2, PSA 122.17, QED 0.3
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3cccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: VPIPMVMIKZKSSD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 455.97, ALogP 4.5, HBA 4, HBD 2, PSA 83.96, QED 0.45
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3cccc3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: PQYRXENYFNNRKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 466.52, ALogP 3.76, HBA 6, HBD 2, PSA 127.1, QED 0.32
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3cccc3)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: DZAUZGQGZFBFOY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 473.96, ALogP 4.64, HBA 4, HBD 2, PSA 83.96, QED 0.43
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCOc3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: POFQMVBGPLUTLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 482.99, ALogP 5.08, HBA 4, HBD 2, PSA 88.26, QED 0.36
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCOc3ccccc3)[nH]c3ccc(Br)cc23)c1
InChIKey: QGKHITXMFVWSAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 527.44, ALogP 5.19, HBA 4, HBD 2, PSA 88.26, QED 0.32
Compound (SMILES): O=C(Nc1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIKey: HZIDPMSJVIAHKR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 341.37, ALogP 3.64, HBA 4, HBD 1, PSA 63.99, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1)Nc1nn(-c2ccccc2)c(=O)c2ccccc12
InChIKey: PKCFNVXGVGNGJI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 178.4 nM (pChEMBL 6.75)
Descriptors: MW 356.39, ALogP 4.03, HBA 4, HBD 2, PSA 76.02, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccccc3)cc2-c2ccccc2)cc1
InChIKey: NLNVQIRPUYBKLP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.57, ALogP 3.94, HBA 5, HBD 3, PSA 119.11, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2)cc1
InChIKey: SNQCXPUFKABVNR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 533.7, ALogP 4.39, HBA 5, HBD 3, PSA 119.11, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)NC3CCCCCC3)cc2-c2ccccc2)cc1
InChIKey: YWSQVXZPIBFORJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 495.65, ALogP 4.14, HBA 5, HBD 3, PSA 119.11, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(Cl)cc3)cc2-c2ccccc2)cc1
InChIKey: JZURNDJEQHFENW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 510.02, ALogP 4.59, HBA 5, HBD 3, PSA 119.11, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1
InChIKey: CSEPEVFNTFMBAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 543.57, ALogP 4.96, HBA 5, HBD 3, PSA 119.11, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccccc2)cc1
InChIKey: QSSFQCIDYRJNEF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 559.57, ALogP 4.84, HBA 6, HBD 3, PSA 128.34, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2)cc1
InChIKey: BEOYZUSHFBUFIB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.66, ALogP 4.71, HBA 5, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(CNC(=O)NC3CCCCCC3)cc2-c2ccccc2)cc1
InChIKey: BDZYAHFPSUZYRG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.61, ALogP 4.46, HBA 5, HBD 2, PSA 93.09, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(CNC(=O)Nc3ccccc3)cc2-c2ccccc2)cc1
InChIKey: XDQFITMNLDASHJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.53, ALogP 4.26, HBA 5, HBD 2, PSA 93.09, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(CNC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccccc2)cc1
InChIKey: IAJSBABEUHDARJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 530.53, ALogP 5.16, HBA 6, HBD 2, PSA 102.32, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(CNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1
InChIKey: GBRFBXBSJSEFIR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.53, ALogP 5.28, HBA 5, HBD 2, PSA 93.09, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(CNC(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)cc1
InChIKey: OBYAQBHBZOVQED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 514.53, ALogP 5.28, HBA 5, HBD 2, PSA 93.09, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CNC(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)cc1
InChIKey: IPBAGVOSINAMJY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 515.52, ALogP 4.53, HBA 5, HBD 3, PSA 119.11, QED 0.35
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Nc2cccc(C(F)(F)F)c2)nn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: HNQVOJXAYMEWDC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.54, ALogP 4.91, HBA 5, HBD 2, PSA 93.09, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)cc1
InChIKey: ZZOVZYIULUZEHF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 501.49, ALogP 4.85, HBA 5, HBD 3, PSA 119.11, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCNC(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)cc1
InChIKey: UUGVSHPGHRTCIE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 529.54, ALogP 4.57, HBA 5, HBD 3, PSA 119.11, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)cc1
InChIKey: RTBLKQRJBQTBLS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 543.57, ALogP 4.96, HBA 5, HBD 3, PSA 119.11, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)cc1
InChIKey: MVYYWMHXUMHPJR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 542.58, ALogP 5.72, HBA 5, HBD 2, PSA 93.09, QED 0.28
Compound (SMILES): Cc1ccc(-c2cc(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: KPZWJSMDQMZGAZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 557.6, ALogP 5.27, HBA 5, HBD 3, PSA 119.11, QED 0.26
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCCCc1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: TWFZIOFRMSSAER-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.74, ALogP 6.19, HBA 5, HBD 3, PSA 119.11, QED 0.2
Compound (SMILES): O=NN1C2c3ccccc3C1C(C(F)(F)F)C2C(F)(F)F
InChIKey: AZFGUVZZYKNBOI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human recombinant TRPA1 transfected in HEK293T cells assessed as increase in Ca2+ influx by FLIPR calcium assay
Measurement: EC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 310.2, ALogP 4.14, HBA 2, HBD 0, PSA 32.67, QED 0.58
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCOc3ccccc3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: VUEZMPSIZZGUAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 493.54, ALogP 4.33, HBA 6, HBD 2, PSA 131.4, QED 0.21
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCOc3ccccc3)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: NJEZYJRDECMCSF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 500.98, ALogP 5.22, HBA 4, HBD 2, PSA 88.26, QED 0.34
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(Cc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)nn2)[C@H](O)[C@H]1O
InChIKey: OIFZDLBPIABAJR-YCHSXSCJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 5.2 after 10 mins by fluorometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 562.62, ALogP 0.76, HBA 11, HBD 6, PSA 162.35, QED 0.15
Compound (SMILES): COc1ccc(NC(=O)Nc2nn(-c3ccccc3)c(=O)c3ccccc23)cc1
InChIKey: RQTSEHDYNZPYGE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 386.41, ALogP 4.04, HBA 5, HBD 2, PSA 85.25, QED 0.55
Compound (SMILES): COc1cccc(NC(=O)Nc2nn(-c3ccccc3)c(=O)c3ccccc23)c1
InChIKey: FNEMCFNNNVKRNA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 9.75 nM (pChEMBL 8.010000228881836)
Descriptors: MW 386.41, ALogP 4.04, HBA 5, HBD 2, PSA 85.25, QED 0.55
Compound (SMILES): COc1ccccc1NC(=O)Nc1nn(-c2ccccc2)c(=O)c2ccccc12
InChIKey: LICHQSKCILPIJB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 386.41, ALogP 4.04, HBA 5, HBD 2, PSA 85.25, QED 0.55
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2nn(-c3ccccc3)c(=O)c3ccccc23)c1
InChIKey: HZORWPBVRGDLJO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.776 nM (pChEMBL 9.109999656677246)
Descriptors: MW 416.44, ALogP 4.05, HBA 6, HBD 2, PSA 94.48, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1)Nc1nn(-c2ccccc2)c(=O)c2ccccc12
InChIKey: AYERKGWULZQYMW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 370.41, ALogP 3.71, HBA 4, HBD 2, PSA 76.02, QED 0.57
Compound (SMILES): COc1ccccc1CNC(=O)Nc1nn(-c2ccccc2)c(=O)c2ccccc12
InChIKey: DVLRSNMYKRYPFZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 274.2 nM (pChEMBL 6.559999942779541)
Descriptors: MW 400.44, ALogP 3.72, HBA 5, HBD 2, PSA 85.25, QED 0.53
Compound (SMILES): NNC[C@H](O)c1ccccc1
InChIKey: KSOOBHGJJYAGNP-QMMMGPOBSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 152.2, ALogP 0.18, HBA 3, HBD 3, PSA 58.28, QED 0.43
Compound (SMILES): NNC[C@@H](O)c1ccccc1
InChIKey: KSOOBHGJJYAGNP-MRVPVSSYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 152.2, ALogP 0.18, HBA 3, HBD 3, PSA 58.28, QED 0.43
Compound (SMILES): NN[C@@H](c1ccccc1)[C@H](O)c1ccccc1
InChIKey: HKGHFRDTTUGWKT-UONOGXRCSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 228.29, ALogP 1.92, HBA 3, HBD 3, PSA 58.28, QED 0.55
Compound (SMILES): CCCC(NN)C(O)c1ccccc1
InChIKey: MANTUFYPQQCHSR-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 194.28, ALogP 1.35, HBA 3, HBD 3, PSA 58.28, QED 0.49
Compound (SMILES): CN(N)[C@@H](c1ccccc1)[C@H](O)c1ccccc1
InChIKey: UZSBWSNIXUXPDF-LSDHHAIUSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 242.32, ALogP 2.27, HBA 3, HBD 2, PSA 49.49, QED 0.64
Compound (SMILES): CN(N)[C@@H](c1ccccc1)[C@@H](O)c1ccccc1
InChIKey: UZSBWSNIXUXPDF-GJZGRUSLSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 242.32, ALogP 2.27, HBA 3, HBD 2, PSA 49.49, QED 0.64
Compound (SMILES): CN(N)[C@H](c1ccccc1)[C@H](O)c1ccccc1
InChIKey: UZSBWSNIXUXPDF-HUUCEWRRSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 242.32, ALogP 2.27, HBA 3, HBD 2, PSA 49.49, QED 0.64
Compound (SMILES): CN(N)[C@H](c1ccccc1)[C@@H](O)c1ccccc1
InChIKey: UZSBWSNIXUXPDF-CABCVRRESA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 242.32, ALogP 2.27, HBA 3, HBD 2, PSA 49.49, QED 0.64
Compound (SMILES): CN(C)CCCn1cc(NC(=O)Nc2nccc(-c3ccccc3)n2)c2ccccc21
InChIKey: HHPKECHVRQHCMB-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha activity using kemptide as a substrate in presence of 50 uM ATP by mass spectrometry
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 414.51, ALogP 4.69, HBA 5, HBD 2, PSA 75.08, QED 0.46
Compound (SMILES): CCN(CC)CCCn1cc(NC(=O)Nc2cccc(-c3ccccc3)n2)c2ccccc21
InChIKey: MQWVEAOOBIFCPO-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha activity using kemptide as a substrate in presence of 50 uM ATP by mass spectrometry
Measurement: IC50 = 2685 nM (pChEMBL 5.570000171661377)
Descriptors: MW 441.58, ALogP 6.08, HBA 4, HBD 2, PSA 62.19, QED 0.33
Compound (SMILES): CCN(CC)CCCn1cc(NC(=O)Nc2ccnc(-c3ccccc3)n2)c2ccccc21
InChIKey: MKFBKYCUELXDPX-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha activity using kemptide as a substrate in presence of 50 uM ATP by mass spectrometry
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 442.57, ALogP 5.47, HBA 5, HBD 2, PSA 75.08, QED 0.36
Compound (SMILES): CCN(CC)CCCn1cc(NC(=O)Nc2cncc(-c3ccccc3)n2)c2ccccc21
InChIKey: IWRVHTLTRIOVLP-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha activity using kemptide as a substrate in presence of 50 uM ATP by mass spectrometry
Measurement: IC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 442.57, ALogP 5.47, HBA 5, HBD 2, PSA 75.08, QED 0.36
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3ccccc3)cc2-c2ccc3ncccc3c2)n1
InChIKey: ZSGPHLSZCUTUHQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 419.49, ALogP 5.11, HBA 5, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3ncccc3c2)n1
InChIKey: CSVAYJICHSGDHD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 444.5, ALogP 4.98, HBA 6, HBD 1, PSA 96.49, QED 0.41
Compound (SMILES): COc1ccnc2ccc(-c3cn(CC(=O)Nc4ccccc4)nc3-c3cccc(C)n3)cc12
InChIKey: LNUASTFNUJTEQI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.51, ALogP 5.12, HBA 6, HBD 1, PSA 81.93, QED 0.39
Compound (SMILES): COc1ccnc2ccc(-c3cn(CC(=O)Nc4cccc(C#N)c4)nc3-c3cccc(C)n3)cc12
InChIKey: AFVKISLMRSPHQO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.52, ALogP 4.99, HBA 7, HBD 1, PSA 105.72, QED 0.37
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3cccc(C(N)=O)c3)cc2-c2ccc3ncccc3c2)n1
InChIKey: INACEQVBTOQUCT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 462.51, ALogP 4.21, HBA 6, HBD 2, PSA 115.79, QED 0.39
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4ncccc4c3)cnn2CC(=O)Nc2ccccc2)n1
InChIKey: AWHUTILDYNQNBM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.49, ALogP 5.11, HBA 5, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4ncccc4c3)cnn2CC(=O)Nc2cccc(C#N)c2)n1
InChIKey: FOZLNQNDWJTLKU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.5, ALogP 4.98, HBA 6, HBD 1, PSA 96.49, QED 0.41
Compound (SMILES): COc1ccnc2ccc(-c3cnn(CC(=O)Nc4ccccc4)c3-c3cccc(C)n3)cc12
InChIKey: IJIPBYSVWMXNOB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.51, ALogP 5.12, HBA 6, HBD 1, PSA 81.93, QED 0.39
Compound (SMILES): COc1ccnc2ccc(-c3cnn(CC(=O)Nc4cccc(C#N)c4)c3-c3cccc(C)n3)cc12
InChIKey: BPGJDZZHZAKPNV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.52, ALogP 4.99, HBA 7, HBD 1, PSA 105.72, QED 0.37
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4ncccc4c3)cnn2CC(=O)Nc2cccc(C(N)=O)c2)n1
InChIKey: ZNZRPXONZHXWML-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.51, ALogP 4.21, HBA 6, HBD 2, PSA 115.79, QED 0.39
Compound (SMILES): Cc1cccc(-c2nn(CCC(=O)Nc3ccccc3)cc2-c2ccc3ncccc3c2)n1
InChIKey: GUKOPIGVRWRYRF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 433.52, ALogP 5.5, HBA 5, HBD 1, PSA 72.7, QED 0.38
Compound (SMILES): Cc1cccc(-c2nn(CCC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3ncccc3c2)n1
InChIKey: HAZZWEMAAUOOHP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 458.53, ALogP 5.37, HBA 6, HBD 1, PSA 96.49, QED 0.37
Compound (SMILES): COc1ccnc2ccc(-c3cn(CCC(=O)Nc4cccc(C#N)c4)nc3-c3cccc(C)n3)cc12
InChIKey: QLHVISYIGKENNB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.55, ALogP 5.38, HBA 7, HBD 1, PSA 105.72, QED 0.33
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3ccccc3)cc2-c2ccc3ncccc3c2)n1
InChIKey: SCJCWFVWRBXJNG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 435.56, ALogP 5.91, HBA 5, HBD 1, PSA 55.63, QED 0.35
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2ccc3ncccc3c2)n1
InChIKey: GIBBPQYEWNGIBY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 460.57, ALogP 5.78, HBA 6, HBD 1, PSA 79.42, QED 0.34
Compound (SMILES): Cc1cccc(-c2nn(CCC(=S)Nc3ccccc3)cc2-c2ccc3ncccc3c2)n1
InChIKey: PUXRSIDDRZBBRE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 449.58, ALogP 6.3, HBA 5, HBD 1, PSA 55.63, QED 0.31
Compound (SMILES): Cc1cccc(-c2nn(CCC(=S)Nc3cccc(C#N)c3)cc2-c2ccc3ncccc3c2)n1
InChIKey: HGJGLMBKNFJBHW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 474.59, ALogP 6.17, HBA 6, HBD 1, PSA 79.42, QED 0.3
Compound (SMILES): CN1CCN(Cc2cccc(Cn3cc(CN[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]4O)nn3)c2)CC1
InChIKey: LJMWPJJAQQTWES-RGHYKDJOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 5.2 after 10 mins by fluorometric analysis
Measurement: IC50 = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 462.55, ALogP -2.65, HBA 11, HBD 6, PSA 150.37, QED 0.26
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CCC(c3ccccc3)c3ccccc3)nn2)[C@H](O)[C@H]1O
InChIKey: HADXDSKDVGEUKQ-QJJHVYBSSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 5.2 after 10 mins by fluorometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 454.53, ALogP -0.22, HBA 9, HBD 6, PSA 143.89, QED 0.27
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(Cc3cccc(I)c3)nn2)[C@H](O)[C@H]1O
InChIKey: ACRQOJFYZMSWME-KUNQJQEJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 5.2 after 10 mins by fluorometric analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 476.27, ALogP -1.79, HBA 9, HBD 6, PSA 143.89, QED 0.28
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CCCc3nc4cc(C(F)(F)F)ccc4[nH]3)nn2)[C@H](O)[C@H]1O
InChIKey: LWCMKJLHTFFFAH-OXHPVDPFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 5.2 after 10 mins by fluorometric analysis
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 486.45, ALogP -0.92, HBA 10, HBD 7, PSA 172.57, QED 0.22
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CC34CC5CC(CC(C5)C3)C4)nn2)[C@H](O)[C@H]1O
InChIKey: WUOWYKPGZRQBCX-ULOZQBBYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 5.2 after 10 mins by fluorometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 408.5, ALogP -1.23, HBA 9, HBD 6, PSA 143.89, QED 0.36
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CCCCC3CCCCC3)nn2)[C@H](O)[C@H]1O
InChIKey: SCLOQUUDNGPMRM-OXHPVDPFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 5.2 after 10 mins by fluorometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 398.5, ALogP -0.69, HBA 9, HBD 6, PSA 143.89, QED 0.32
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(C3CSCCCSC3)nn2)[C@H](O)[C@H]1O
InChIKey: LBOWUIJJPWMMIC-JYBHGSPCSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 5.2 after 10 mins by fluorometric analysis
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.53, ALogP -2.03, HBA 11, HBD 6, PSA 143.89, QED 0.33
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(Cc3ccc(CN4CCCCC4)cc3)nn2)[C@H](O)[C@H]1O
InChIKey: CIFFLNMIFGLRPG-RGHYKDJOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 5.2 after 10 mins by fluorometric analysis
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 447.54, ALogP -1.41, HBA 10, HBD 6, PSA 147.13, QED 0.3
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(Cc3cc4nsnc4cc3Cl)nn2)[C@H](O)[C@H]1O
InChIKey: QYBZABWHQBHWPJ-KUNQJQEJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 5.2 after 10 mins by fluorometric analysis
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 442.89, ALogP -1.74, HBA 12, HBD 6, PSA 169.67, QED 0.27
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CCCCCOCc3ccccc3)nn2)[C@H](O)[C@H]1O
InChIKey: WIYNAKZHFFTQNX-XLGNRPJKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 5.2 after 10 mins by fluorometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.51, ALogP -1.06, HBA 10, HBD 6, PSA 153.12, QED 0.24
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CCCC3CCCCC3)nn2)[C@H](O)[C@H]1O
InChIKey: ZYYUJDXQOUDDSU-WKTMMLQWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 5.2 after 10 mins by fluorometric analysis
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 384.48, ALogP -1.09, HBA 9, HBD 6, PSA 143.89, QED 0.35
Compound (SMILES): CCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: YKRCVGFYAOXFRY-VYEXIYEWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 5.2 after 10 mins by fluorometric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 414.55, ALogP 0.09, HBA 9, HBD 6, PSA 143.89, QED 0.25
Compound (SMILES): CSCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: OPHMVEZMBSDQII-XESFAPMISA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 5.2 after 10 mins by fluorometric analysis
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 348.43, ALogP -2.69, HBA 10, HBD 6, PSA 143.89, QED 0.29