lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ccnc1C(=O)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: FIWNUCOOWSLZFX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.94, ALogP 3.96, HBA 5, HBD 0, PSA 72.27, QED 0.57
Compound (SMILES): O=C(c1ncccc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XSLNGFKYBKVQSF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 544.93, ALogP 5.64, HBA 4, HBD 0, PSA 67.34, QED 0.4
Compound (SMILES): O=C(c1cnccc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: HYTKOCHTQJLXCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 544.93, ALogP 5.64, HBA 4, HBD 0, PSA 67.34, QED 0.4
Compound (SMILES): O=C(c1cnc(Cl)cc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: SXUNNVLUWXSVHT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 579.37, ALogP 6.29, HBA 4, HBD 0, PSA 67.34, QED 0.27
Compound (SMILES): O=C(c1cnc(Cl)nc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PGDBMEAJBIKLAL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.36, ALogP 5.69, HBA 5, HBD 0, PSA 80.23, QED 0.29
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: HGASIMPVJFGFLL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 543.94, ALogP 6.24, HBA 3, HBD 0, PSA 54.45, QED 0.37
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MPNBJBSYBQDLCC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 495.9, ALogP 5.25, HBA 3, HBD 0, PSA 54.45, QED 0.53
Compound (SMILES): O=C(CC(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZCOVZNHFNPQYKG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 481.87, ALogP 4.86, HBA 3, HBD 0, PSA 54.45, QED 0.59
Compound (SMILES): O=C(N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1(C(F)(F)F)CCCCC1
InChIKey: LAZUPQOVSYSLES-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 549.99, ALogP 6.42, HBA 3, HBD 0, PSA 54.45, QED 0.41
Compound (SMILES): O=C(N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1(C(F)(F)F)CCCC1
InChIKey: SFOHMVLFKUFSAF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 535.96, ALogP 6.03, HBA 3, HBD 0, PSA 54.45, QED 0.45
Compound (SMILES): O=C(N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1(C(F)(F)F)CCC1
InChIKey: OSNMZQWHTIACIS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 521.93, ALogP 5.64, HBA 3, HBD 0, PSA 54.45, QED 0.49
Compound (SMILES): O=C(N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1(C(F)(F)F)CC1
InChIKey: NDLLLHDYGGVVIV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 507.91, ALogP 5.25, HBA 3, HBD 0, PSA 54.45, QED 0.53
Compound (SMILES): COC(=O)C1(C(=O)N2CCC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: HRCNMOLPDBROLW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.95, ALogP 3.86, HBA 5, HBD 0, PSA 80.75, QED 0.46
Compound (SMILES): CC1(C(=O)N2CCC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: FPVPTAAXBAUXGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.94, ALogP 4.71, HBA 3, HBD 0, PSA 54.45, QED 0.67
Compound (SMILES): CC(C)(O)C(=O)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZFNLBMKHJWIJRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 457.93, ALogP 3.68, HBA 4, HBD 1, PSA 74.68, QED 0.76
Compound (SMILES): CC1(C(=O)N2CCC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC2)COC1
InChIKey: RBGXZYMQFHPNCR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 469.94, ALogP 3.95, HBA 4, HBD 0, PSA 63.68, QED 0.68
Compound (SMILES): O=C(N1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)C1)C1(C(F)(F)F)CC1
InChIKey: WHEYZXVMHYWLKF-GHTZIAJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 523.91, ALogP 4.22, HBA 4, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): O=C(N1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)[C@H](O)C1)C1(C(F)(F)F)CC1
InChIKey: WHEYZXVMHYWLKF-WIYYLYMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 523.91, ALogP 4.22, HBA 4, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): O=C(N1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)C1)C1(C(F)(F)F)CC1
InChIKey: WHEYZXVMHYWLKF-GHTZIAJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 523.91, ALogP 4.22, HBA 4, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): O=C(N1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)[C@H](O)C1)C1(C(F)(F)F)CC1
InChIKey: WHEYZXVMHYWLKF-WIYYLYMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 523.91, ALogP 4.22, HBA 4, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): O=C(N1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)C1)C1(C(F)(F)F)CC1
InChIKey: WHEYZXVMHYWLKF-GHTZIAJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 523.91, ALogP 4.22, HBA 4, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): O=C(N1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)[C@H](O)C1)C1(C(F)(F)F)CC1
InChIKey: WHEYZXVMHYWLKF-WIYYLYMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 523.91, ALogP 4.22, HBA 4, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): CC1CC(=O)Nc2ccccc2O1
InChIKey: ZPCZQESAHAVOLW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated ligand from recombinant His-tagged BRD4 bromodomain-1 (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 177.2, ALogP 1.8, HBA 2, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc(OCCCn4ccnc4)cc3)C[C@@H]12
InChIKey: FYGQBBZMLAIPLE-VESJMLDVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in Homo sapiens (human) placental microsome assessed as tritiated H2O release from [1-beta-3H] androstenedione substrate preincubated with substrate for 5 min prior to enzyme addition measured after 20 min by beta-scintillation counting analysis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 498.67, ALogP 6.45, HBA 5, HBD 0, PSA 61.19, QED 0.34
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3cccc(OCCCn4ccnc4)c3)C[C@@H]12
InChIKey: ROHZDDWWOUFWCK-WMEBYZSTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in Homo sapiens (human) placental microsome assessed as tritiated H2O release from [1-beta-3H] androstenedione substrate preincubated with substrate for 5 min prior to enzyme addition measured after 20 min by beta-scintillation counting analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 498.67, ALogP 6.45, HBA 5, HBD 0, PSA 61.19, QED 0.34
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1cccc(OCCCn3ccnc3)c1)[C@@H]2O
InChIKey: JHJDBJDQRPDOBI-HXCWGJBXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in Homo sapiens (human) placental microsome assessed as tritiated H2O release from [1-beta-3H] androstenedione substrate preincubated with substrate for 5 min prior to enzyme addition measured after 20 min by beta-scintillation counting analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 502.7, ALogP 6.03, HBA 5, HBD 2, PSA 67.51, QED 0.37
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)cc1
InChIKey: NQVJOTWBCYCKFO-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 64120 nM (pChEMBL 4.190000057220459)
Descriptors: MW 325.16, ALogP 2.25, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): CCCN(C(=O)Cc1ccccc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: LQKUTPDIDRQGMQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 561.79, ALogP 5.43, HBA 4, HBD 0, PSA 60.93, QED 0.28
Compound (SMILES): CCCN(C(=O)COc1ccccc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: XERFUSFVPGQKBI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 577.79, ALogP 5.26, HBA 5, HBD 0, PSA 70.16, QED 0.26
Compound (SMILES): CCCN(C(=O)CCc1ccccc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: YGMVKHHAYZQLBJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 575.82, ALogP 5.82, HBA 4, HBD 0, PSA 60.93, QED 0.24
Compound (SMILES): C=CCN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: GTGLZPALDNZNII-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 590.75, ALogP 5.18, HBA 6, HBD 0, PSA 104.07, QED 0.15
Compound (SMILES): CCCN(C(=O)c1ccccc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: QQAHRLRNHDSDDK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 547.77, ALogP 5.5, HBA 4, HBD 0, PSA 60.93, QED 0.3
Compound (SMILES): CCN(C(C)=O)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: GYZLSKRUVXZPIG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 471.67, ALogP 3.81, HBA 4, HBD 0, PSA 60.93, QED 0.53
Compound (SMILES): C=CCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: KQNUPFADRAPTBY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 605.76, ALogP 5.57, HBA 6, HBD 1, PSA 116.1, QED 0.15
Compound (SMILES): CCN(C(=O)NCc1ccccc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: QNNMDPWUCCMRER-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 562.78, ALogP 5.18, HBA 4, HBD 1, PSA 72.96, QED 0.33
Compound (SMILES): CCCN(C(=O)NC)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: HDQQTGJZTJLGQB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 500.71, ALogP 4, HBA 4, HBD 1, PSA 72.96, QED 0.51
Compound (SMILES): CCCN(C(=O)OCc1cccc(C(N)=O)c1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: JKNSMKIIYWRJFW-SSEXGKCCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 620.82, ALogP 5.09, HBA 6, HBD 1, PSA 113.25, QED 0.27
Compound (SMILES): CCN(C(=O)OC)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1
InChIKey: BDQPNCDJZOMCIO-JOCHJYFZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 522.11, ALogP 4.69, HBA 5, HBD 0, PSA 70.16, QED 0.45
Compound (SMILES): Cc1sc(-c2ccccc2)nc1CCOc1ccc(C[C@@](O)(C(=O)O)c2ccccc2C(=O)c2ccccc2)cc1
InChIKey: KHTGTWNPDQEAJY-UMSFTDKQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 563.68, ALogP 6.49, HBA 6, HBD 2, PSA 96.72, QED 0.18
Compound (SMILES): Cc1sc(N2CCN(C)CC2)nc1CCOc1ccc(C[C@@](O)(C(=O)O)c2ccccc2C(=O)c2ccccc2)cc1
InChIKey: ITGQHRHQJCHLSA-XIFFEERXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 585.73, ALogP 4.57, HBA 8, HBD 2, PSA 103.2, QED 0.25
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@]2(C(=O)O)C=CC=CO2)cc1
InChIKey: CBAPCEBKWQCANY-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.46, ALogP 4.74, HBA 5, HBD 1, PSA 81.79, QED 0.57
Compound (SMILES): COC(=O)c1ccccc1[C@@](O)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: LDUYGALTOGKKFB-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 501.54, ALogP 4.57, HBA 7, HBD 2, PSA 119.09, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@]2(C(=O)O)CCOCCO2)cc1
InChIKey: QVOIEZBLTDUYGB-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 437.49, ALogP 4.07, HBA 6, HBD 1, PSA 91.02, QED 0.57
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@]2(C(=O)O)C=CC=CO2)cc1
InChIKey: CBAPCEBKWQCANY-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 417.46, ALogP 4.74, HBA 5, HBD 1, PSA 81.79, QED 0.57
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@](O)(C(=O)O)c2ccccc2C(=O)c2ccccc2)cc1
InChIKey: WKVNRENFQUQKDH-UMSFTDKQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 547.61, ALogP 6.02, HBA 6, HBD 2, PSA 109.86, QED 0.19
Compound (SMILES): CC(C)c1cc(C(C)C)c(C(=O)[C@H]2CC[C@H]3[C@@H]4CNC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c(C(C)C)c1
InChIKey: UKYYVYAVVDHSBL-FUMCBKCWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 503.77, ALogP 8.15, HBA 3, HBD 1, PSA 46.17, QED 0.41
Compound (SMILES): CCCC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZIZRSVHTMRKGGZ-NGRIMYGSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 343.51, ALogP 4.27, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): CC(C)(C)N(O)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HIARXWRAPWIDSO-IKRAPHRESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 388.55, ALogP 3.92, HBA 4, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N1CCCCC1
InChIKey: BYQVVFSIVTYXEA-VPOPLMJOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 384.56, ALogP 3.91, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CCCN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC(c4ccccc4)c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
InChIKey: RAHAEYSVRGAPDR-VQGFFRNUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 522.73, ALogP 6.71, HBA 3, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): CN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC(c4ccccc4)c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
InChIKey: ZZTHGPFXLVWJQY-HVENGYOASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 496.7, ALogP 6.15, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): CC1=C2N(C)C[C@H]3[C@@H]4CC[C@H](C(=O)NC5C6CC7CC(C6)CC5C7)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O
InChIKey: CXSKLBFNIHHPIT-XUBRQLBSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 478.72, ALogP 5.57, HBA 3, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): CN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C(Br)=C12
InChIKey: YQDYUZIGKAOECQ-PYEDBGOVSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 543.59, ALogP 5.91, HBA 3, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): CN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
InChIKey: UNPRREQKKFGVRO-HZSCQEBQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 464.69, ALogP 5.18, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CC(C)CC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=C(Br)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CXOGVWIYGNWLIB-FIIPNDBVSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 436.43, ALogP 5.24, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CC(C)CC(=O)[C@H]1CC[C@H]2[C@@H]3CN(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZJWSEMRSCBPWPD-VPOPLMJOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 371.57, ALogP 4.86, HBA 3, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CC1=C2N(C)C[C@H]3[C@@H]4CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O
InChIKey: GZMHUKMSMHOGAI-QPLKWUTOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 400.61, ALogP 4.55, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): CC1=C2NC[C@H]3[C@@H]4CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O
InChIKey: WKVCWVDKNDNMPA-LBOBVIFKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 386.58, ALogP 4.21, HBA 3, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC(C)(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
InChIKey: RUCGACIRHPJZEV-KCQAWASRSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 384.56, ALogP 3.93, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC(C)(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
InChIKey: FFRHRLXRJVZSBS-KCQAWASRSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 386.58, ALogP 4.16, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VULKHKBSRQOBHO-GMCMAKEUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 384.56, ALogP 3.67, HBA 3, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GGGHOARHZNQZFF-IKRAPHRESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 372.55, ALogP 3.82, HBA 3, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C)C4=C(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DIHBUCQZXPYHIZ-PLTCLBSDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 400.61, ALogP 4.5, HBA 3, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=C(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YKTBZEAZRCZTMY-KCQAWASRSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 384.56, ALogP 3.94, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=C(I)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XMQMZYQNOSKHEN-FIIPNDBVSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 498.45, ALogP 4.53, HBA 3, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=C(Br)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YOMGNBYFVXLGMB-FIIPNDBVSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 451.45, ALogP 4.49, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KTLYVMHWENVCAM-FIIPNDBVSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 407, ALogP 4.34, HBA 3, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KQVMMYGAEIWJBI-IZCNVRFDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 398.59, ALogP 3.97, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JOBVBQZNOJHMNA-VPOPLMJOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 384.56, ALogP 3.89, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(Cc4ccccc4)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HMRDIUPRZAHDHF-QOGAHWSHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.68, ALogP 5.68, HBA 3, HBD 0, PSA 40.62, QED 0.56
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C(C)C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DGKMZDMTSACCSM-XOZDTIMBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 414.63, ALogP 4.89, HBA 3, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(CC)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CKIDATLRUHCUAK-HQKDKDJQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 400.61, ALogP 4.5, HBA 3, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)C(C)(C)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IXZSSLNDSJESDY-QPLKWUTOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 400.61, ALogP 4.41, HBA 3, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C#N)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XAHZNXCLIADPOW-VPOPLMJOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 397.56, ALogP 3.96, HBA 4, HBD 0, PSA 64.41, QED 0.68
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PSUDAQNIQNWLHN-XEAGOBSMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 372.55, ALogP 3.77, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JMOVVUIUYILSOJ-XEAGOBSMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 370.54, ALogP 3.55, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HQMJYRQEIJQIFX-UTLSNEHSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 384.56, ALogP 3.63, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WNSVGJIMOQXDAQ-HQKDKDJQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 528.54, ALogP 6.58, HBA 3, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(C(F)(F)F)cc2NC(=O)[C@H]2CC[C@H]3[C@@H]4CNC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIKey: SAJDFWWOBZTXQE-PUOVGHIGSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 592.75, ALogP 8.52, HBA 3, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): CC(C)(C)c1ccccc1NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZDMOPYDSEMQQQO-VLPUBXFQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 448.65, ALogP 5.84, HBA 3, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): CC(C)CC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XUEIZFLCTVGAEF-XEAGOBSMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 357.54, ALogP 4.52, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1ccccc1
InChIKey: NEXQLYFTKBAWDD-HQKDKDJQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 392.54, ALogP 4.54, HBA 3, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N1CCSCC1
InChIKey: KIKFNUWTUDUUMM-XEAGOBSMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 402.6, ALogP 3.48, HBA 4, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N1CCOCC1
InChIKey: ACOCIZXLRWIONJ-XEAGOBSMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 386.54, ALogP 2.76, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N1CCNCC1
InChIKey: VWNKOTRIVOSAHS-XEAGOBSMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 385.55, ALogP 2.33, HBA 4, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NN(c1ccccc1)c1ccccc1
InChIKey: MQOUPVQZLSJCNN-PMWCCKDCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 483.66, ALogP 5.77, HBA 4, HBD 2, PSA 61.44, QED 0.54
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC(C1CCCCC1)C1CCCCC1
InChIKey: VDVNFOPJZDPHSZ-JPFNMMHYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 494.76, ALogP 6.55, HBA 3, HBD 2, PSA 58.2, QED 0.47
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: IQDPQNZYVDAQDB-JPFNMMHYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 551.56, ALogP 7.11, HBA 3, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: WDWHBFUASPPEKR-JPFNMMHYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 518.65, ALogP 6.09, HBA 3, HBD 2, PSA 58.2, QED 0.52
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: UKDMDCIRQTXGLS-LEVIVBMPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 558.77, ALogP 7.01, HBA 3, HBD 2, PSA 58.2, QED 0.33
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: WOJPQMHAJQJQJK-JPFNMMHYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 482.67, ALogP 5.81, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: XJGWADQSTGWSKW-PZHOLMOWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 496.7, ALogP 6.13, HBA 3, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NCc1ccccc1
InChIKey: WYDJZBVFPQAYBU-XOZDTIMBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 406.57, ALogP 4.22, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RKHXSEWVQGJCRM-NGRIMYGSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 358.53, ALogP 3.43, HBA 3, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CCN(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RCMKEEXQROBWJI-NGRIMYGSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 358.53, ALogP 3.38, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: AXPJMLFGPWGBER-HQKDKDJQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 400.61, ALogP 4.55, HBA 3, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: FMINZTNMQYSSFY-QOFLHBTFSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 450.67, ALogP 4.99, HBA 3, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: CECSFCKUXJBSMW-WASAPHRGSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 451.65, ALogP 5.27, HBA 4, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): CON(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KCOSTVZZMPPIOT-XYNCURNNSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 360.5, ALogP 2.92, HBA 4, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): COC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZJOMBWSBLZDZAK-DEGRCIOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 331.46, ALogP 3.07, HBA 4, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): N=C(N)c1ccc(N2CCN(c3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)cc1
InChIKey: NAPYBSALMGTHHY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 396.5, ALogP 3.84, HBA 4, HBD 3, PSA 85.03, QED 0.36
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N(C)Cc2ccccc2)c1
InChIKey: KCDGAWMTJFRVMI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 367.88, ALogP 4.16, HBA 5, HBD 2, PSA 81.06, QED 0.71
Compound (SMILES): COc1cc(C)c2c(OC3CCCCC3C(F)(F)F)c(OC)cc(NC(C)CCCN)c2n1
InChIKey: DANVDBHAJGECBA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 469.55, ALogP 5.6, HBA 6, HBD 2, PSA 78.63, QED 0.5
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(C#CCCC(=O)O)c1OC
InChIKey: NTEDBEJGQHMAKR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.38, ALogP 1.47, HBA 7, HBD 3, PSA 133.58, QED 0.66
Compound (SMILES): CCc1nc2nc(N)nc(N)c2nc1CC
InChIKey: BUZKILZDXOORCH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 218.26, ALogP 0.71, HBA 6, HBD 2, PSA 103.6, QED 0.77
Compound (SMILES): COc1cccc(C(=O)N[C@H](C)C(=O)S[C@@H](C)Cc2ccc(-c3ccccc3)cc2)c1
InChIKey: JPYFWNLNTYROGX-RBUKOAKNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 433.57, ALogP 5.37, HBA 4, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): C[C@@H](Cc1ccc(-c2ccccc2)cc1)SC(=O)[C@@H](C)NC(=O)c1cccc(N(C)C)c1
InChIKey: SJLQGHGCUHMOES-VQTJNVASSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 14996.85 nM (pChEMBL 4.820000171661377)
Descriptors: MW 446.62, ALogP 5.43, HBA 4, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): COc1cc(OC)c(C(=O)N[C@H](C)C(=O)S[C@@H](C)Cc2ccc(-c3ccccc3)cc2)c(OC)c1
InChIKey: PYBHQQQGIUSSKV-RBUKOAKNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 46025.66 nM (pChEMBL 4.340000152587891)
Descriptors: MW 493.63, ALogP 5.39, HBA 6, HBD 1, PSA 73.86, QED 0.41