lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(OS(N)(=O)=O)c(OS(N)(=O)=O)c1
InChIKey: NRVQBQRMJRRVGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against cytosolic human carbonic anhydrase I
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 324.38, ALogP 0.15, HBA 6, HBD 2, PSA 138.78, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3Cl)cc2)cc1
InChIKey: QCRWGKKDPMVPSS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonistic activity on VR1 receptor in [Ca2+] influx assay in rat dorsal root ganglion
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 364.88, ALogP 5.95, HBA 2, HBD 1, PSA 41.99, QED 0.62
Compound (SMILES): CN(C(=O)c1ccc(-c2ccccn2)cc1)c1ccc(C(C)(C)C)cc1
InChIKey: WHMBJMSOZDPNGP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonistic activity on VR1 receptor in [Ca2+] influx assay in rat dorsal root ganglion
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.46, ALogP 5.32, HBA 2, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: JOVHVFVPCSMCBZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonistic activity on VR1 receptor in [Ca2+] influx assay in rat dorsal root ganglion
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 329.44, ALogP 5.9, HBA 1, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3[N+](=O)[O-])cc2)cc1
InChIKey: JUGCXFPSHBSZOQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonistic activity on VR1 receptor in [Ca2+] influx assay in rat dorsal root ganglion
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 375.43, ALogP 5.21, HBA 4, HBD 1, PSA 85.13, QED 0.5
Compound (SMILES): CN(Cc1ccc(-c2cccs2)s1)C(=O)[C@H]1CCC[C@@H]1N(C)Cc1ccc(-c2ccccc2C(F)(F)F)cc1
InChIKey: CTXVHHMARSUXEN-BDYUSTAISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 568.73, ALogP 8.42, HBA 4, HBD 0, PSA 23.55, QED 0.21
Compound (SMILES): CCOC(=O)CSc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: NBNPQODMHXVLAD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 513.62, ALogP 4.36, HBA 7, HBD 1, PSA 90.29, QED 0.25
Compound (SMILES): O=C(Nc1nccs1)c1ncccc1OCc1ccccc1
InChIKey: ZZDZUXFMVLMMFY-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against Escherichia coli methionine aminopeptidase 1
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 311.37, ALogP 3.37, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
InChIKey: ZYIALAHJOPUCMQ-DQEYMECFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 521.64, ALogP 3.36, HBA 5, HBD 3, PSA 127.59, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ccccn3)cc2)cc1
InChIKey: JWPYMHAYISNKIC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonistic activity on VR1 receptor in [Ca2+] influx assay in rat dorsal root ganglion
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 330.43, ALogP 5.3, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): Cc1ccccc1-c1ccc(CN[C@H]2CCC[C@@H]2C(=O)NCc2ccc(-c3cccs3)s2)cc1
InChIKey: IQQASFYBEIICSP-UIOOFZCWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 486.71, ALogP 7.03, HBA 4, HBD 2, PSA 41.13, QED 0.28
Compound (SMILES): COc1ccc(I)cc1[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: LPQLYZKOKVZVSN-WDJPJFJCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 642.51, ALogP 2.94, HBA 7, HBD 4, PSA 142.03, QED 0.23
Compound (SMILES): Cc1ccc(OS(N)(=O)=O)c(OS(N)(=O)=O)c1
InChIKey: CNFRZIMRIPRJCJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against cytosolic human carbonic anhydrase I
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 282.3, ALogP -0.84, HBA 6, HBD 2, PSA 138.78, QED 0.74
Compound (SMILES): COc1cccnc1C(=O)Nc1nccs1
InChIKey: OCYFPQJDMJRVMC-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against Escherichia coli methionine aminopeptidase 1
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 235.27, ALogP 1.8, HBA 5, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2cccc(OC(F)(F)F)c2)cc1
InChIKey: VPHOCCVGAFUUSL-ZEQRLZLVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 575.61, ALogP 4.25, HBA 5, HBD 3, PSA 127.59, QED 0.35
Compound (SMILES): NS(=O)(=O)OCCCCCCOS(N)(=O)=O
InChIKey: AEARVEODHXFSKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against cytosolic human carbonic anhydrase I
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 276.34, ALogP -1.01, HBA 6, HBD 2, PSA 138.78, QED 0.52
Compound (SMILES): NS(=O)(=O)Oc1cccc(OS(N)(=O)=O)c1
InChIKey: NORJAZQSJATXMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against cytosolic human carbonic anhydrase I
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 268.27, ALogP -1.15, HBA 6, HBD 2, PSA 138.78, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccccn2)cc1
InChIKey: WQUSKROOZHLBEJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonistic activity on VR1 receptor in [Ca2+] influx assay in rat dorsal root ganglion
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.32, ALogP 4, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-c3ccccn3)cc2)cc1
InChIKey: YWCKNKQSMFXQIK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonistic activity on VR1 receptor in [Ca2+] influx assay in rat dorsal root ganglion
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 288.35, ALogP 4.31, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CCSc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1CCc1ccccc1
InChIKey: LRZQKWWAAUIYDH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.61, ALogP 5.01, HBA 5, HBD 1, PSA 63.99, QED 0.35
Compound (SMILES): O=C(Nc1nccs1)c1cccc(C(=O)Nc2nccs2)n1
InChIKey: BKEQWYWAROACFC-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against Escherichia coli methionine aminopeptidase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.38, ALogP 2.5, HBA 7, HBD 2, PSA 96.87, QED 0.77
Compound (SMILES): O=C(O)c1cccc(C(=O)Nc2nccs2)n1
InChIKey: MFXBYAULDBSVLT-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against Escherichia coli methionine aminopeptidase 1
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 249.25, ALogP 1.49, HBA 5, HBD 2, PSA 92.18, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3cccnc3)cc2)cc1
InChIKey: WPLLOUDHYAWHGH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonistic activity on VR1 receptor in [Ca2+] influx assay in rat dorsal root ganglion
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 330.43, ALogP 5.3, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(CN[C@H]2CCC[C@@H]2C(=O)NCc2ccc(-c3cccs3)s2)cc1
InChIKey: RJHCQBJFRPKNDM-DQEYMECFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 550.77, ALogP 6.12, HBA 6, HBD 2, PSA 75.27, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: YPJIQJAGUXQAHW-KYJUHHDHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 567.71, ALogP 5.02, HBA 4, HBD 3, PSA 118.36, QED 0.26
Compound (SMILES): Cc1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
InChIKey: BBCFCEFDVJGVDN-CONSDPRKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 581.74, ALogP 5.33, HBA 4, HBD 3, PSA 118.36, QED 0.25
Compound (SMILES): COc1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
InChIKey: KGCWACVIVMZSMX-KYJUHHDHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 597.74, ALogP 5.03, HBA 5, HBD 3, PSA 127.59, QED 0.24
Compound (SMILES): O=C[O-].[Na+]
InChIKey: HLBBKKJFGFRGMU-UHFFFAOYSA-M
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans Nce103
Measurement: Ki = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 68.01
Compound (SMILES): CC(=O)[O-].[Na+]
InChIKey: VMHLLURERBWHNL-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 82.03
Compound (SMILES): COc1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)N(C)Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
InChIKey: WGXPYURBBLAZGC-UIOOFZCWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 535.67, ALogP 3.7, HBA 5, HBD 2, PSA 118.8, QED 0.43
Compound (SMILES): COc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: COLCPJSXGNKCEG-CUNXSJBXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 582.68, ALogP 3.2, HBA 9, HBD 3, PSA 160.72, QED 0.24
Compound (SMILES): O=C([O-])CC(O)C(=O)[O-].[Na+].[Na+]
InChIKey: WPUMTJGUQUYPIV-UHFFFAOYSA-L
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity against human cytosolic Carbonic anhydrase IV
Measurement: Ki = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 178.05
Compound (SMILES): O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: HRXKRNGNAMMEHJ-UHFFFAOYSA-K
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity against human cytosolic Carbonic anhydrase IV
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 258.07
Compound (SMILES): CN(Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)[C@H]1CCC[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1
InChIKey: OCVYBLDJOQCUHF-DQEYMECFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 589.64, ALogP 4.59, HBA 5, HBD 2, PSA 118.8, QED 0.38
Compound (SMILES): NS(=O)(=O)OCCCCCCCOS(N)(=O)=O
InChIKey: GOJJWDOZNKBUSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against cytosolic human carbonic anhydrase I
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 290.36, ALogP -0.62, HBA 6, HBD 2, PSA 138.78, QED 0.51
Compound (SMILES): O=C([O-])C(=O)[O-].[Na+].[Na+]
InChIKey: ZNCPFRVNHGOPAG-UHFFFAOYSA-L
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity against human cytosolic Carbonic anhydrase IV
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 134
Compound (SMILES): CCOc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1cccc(Cl)c1
InChIKey: BAQYPRBDEOICOG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 473.96, ALogP 4.75, HBA 5, HBD 1, PSA 73.22, QED 0.4
Compound (SMILES): O=C([O-])c1ccccc1.[Na+]
InChIKey: WXMKPNITSTVMEF-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human cytosolic Carbonic anhydrase II
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 144.1
Compound (SMILES): NS(=O)(=O)OCCCCCCCCOS(N)(=O)=O
InChIKey: IPTXSYCLIWBHBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against cytosolic human carbonic anhydrase I
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 304.39, ALogP -0.23, HBA 6, HBD 2, PSA 138.78, QED 0.51
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H](C)CC1CCCCC1)C(=O)c1nc(C(=O)OCC)cs1
InChIKey: PGKANCPVERTKBG-RDJZCZTQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 438.59, ALogP 5.15, HBA 7, HBD 1, PSA 94.59, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-c3ccccn3)cc2)cc1C
InChIKey: ISIYSJUIEZNPHT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonistic activity on VR1 receptor in [Ca2+] influx assay in rat dorsal root ganglion
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.38, ALogP 4.62, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(-c3ccccc3C(F)(F)F)cc2)cc1
InChIKey: IWEUIXZFVDDDST-VMPREFPWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 635.71, ALogP 6.04, HBA 4, HBD 3, PSA 118.36, QED 0.21
Compound (SMILES): O=C(Nc1nccs1)c1cccc(CO)n1
InChIKey: ZTXCDDXXQMSHEH-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against Escherichia coli methionine aminopeptidase 1
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 235.27, ALogP 1.28, HBA 5, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): CC(=O)OCc1cccc(C(=O)Nc2nccs2)n1
InChIKey: FNQCJQCHCULWIQ-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against Escherichia coli methionine aminopeptidase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.31, ALogP 1.85, HBA 6, HBD 1, PSA 81.18, QED 0.86
Compound (SMILES): COc1ccccc1-c1ccc(CN[C@H]2CCC[C@@H]2C(=O)NCc2ccc(-c3cccs3)s2)cc1
InChIKey: WGXAZPDTCSPECN-DQEYMECFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 502.71, ALogP 6.73, HBA 5, HBD 2, PSA 50.36, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccccc2)cc1
InChIKey: HODOVVLTYYRNJA-ZEQRLZLVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.61, ALogP 3.35, HBA 4, HBD 3, PSA 118.36, QED 0.45
Compound (SMILES): O=C([O-])CC(=O)[O-].[Na+].[Na+]
InChIKey: PRWXGRGLHYDWPS-UHFFFAOYSA-L
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity against human cytosolic Carbonic anhydrase IV
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 148.02
Compound (SMILES): CC(=O)C(=O)[O-].[Na+]
InChIKey: DAEPDZWVDSPTHF-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity against human cytosolic Carbonic anhydrase IV
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 88.06, ALogP -0.34, HBA 2, HBD 1, PSA 54.37, QED 0.45
Compound (SMILES): C=CCNC(=O)C[C@H](NC(=O)C(NC(=O)OCC=C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: RISHVAFZYDDUML-CFLXXZHWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity against human brain memapsin 2
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 728.93, ALogP 2.48, HBA 8, HBD 7, PSA 204.06, QED 0.08
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(Cl)c(Cl)c2)c2cncn2C)ccc1C#N
InChIKey: IIADLWLENXLWKJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 462.38, ALogP 6.88, HBA 4, HBD 0, PSA 50.84, QED 0.31
Compound (SMILES): CC(C)c1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: JKVFHZSAKAYSFQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 437.54, ALogP 4.83, HBA 4, HBD 1, PSA 63.99, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccc(F)c(F)c3)ccc2n1Cc1ccccc1
InChIKey: PZGPGPRQBTWBRN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 555.65, ALogP 4.48, HBA 5, HBD 3, PSA 105.12, QED 0.28
Compound (SMILES): CC(C)(C)NC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccc(C(F)(F)F)c(F)c3)ccc2n1Cc1ccccc1
InChIKey: MZXPBLWBTLUIJU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 605.66, ALogP 5.36, HBA 5, HBD 3, PSA 105.12, QED 0.22
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(OC(F)(F)F)cc2)c2cncn2C)ccc1C#N
InChIKey: NUYKOWNUSXIDGH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 477.49, ALogP 6.47, HBA 5, HBD 0, PSA 60.07, QED 0.31
Compound (SMILES): C[C@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1
InChIKey: UZOOIPXOYYJULJ-BLIZRMSTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(C(C)(C)C)cc2)c2cncn2C)ccc1C#N
InChIKey: WHFYZZVSYIZSOE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 449.6, ALogP 6.87, HBA 4, HBD 0, PSA 50.84, QED 0.32
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cccc(F)c2)c2cncn2C)ccc1C#N
InChIKey: NZLTYOOHOYIKOG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 411.48, ALogP 5.71, HBA 4, HBD 0, PSA 50.84, QED 0.41
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4cccc(F)c4)ccc3N2CCC1=O
InChIKey: OONMPAQRNDORMS-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human steroid 5-alpha-reductase I receptor expressed in CHO 1827 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.38, ALogP 4.04, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccccc4F)ccc3N2CCC1=O
InChIKey: IDCHZLDLKUOWIX-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human steroid 5-alpha-reductase I receptor expressed in CHO 1827 cells
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 351.38, ALogP 4.04, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NC/C=C/COC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: ZJFJZIJWYSPFKR-VGPMGSKTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2
Measurement: Ki = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 700.88, ALogP 1.67, HBA 8, HBD 7, PSA 204.06, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: SBTVOHZKRIRQRZ-NZAUFOHTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2
Measurement: Ki = 217.6 nM (pChEMBL 6.659999847412109)
Descriptors: MW 702.89, ALogP 1.9, HBA 8, HBD 7, PSA 204.06, QED 0.15
Compound (SMILES): C=CCCOC(=O)N[C@H](C(=O)N[C@@H](CC(=O)NCC=C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)C(C)C
InChIKey: MUYOMGHAKVGEJJ-HHRGOUEHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2
Measurement: Ki = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 742.96, ALogP 2.87, HBA 8, HBD 7, PSA 204.06, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NC/C=C/CCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: VOTLCZDTSRJJKN-VVQGIFFESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 714.91, ALogP 2.06, HBA 8, HBD 7, PSA 204.06, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: RCPKQVYMRATIOL-HZFILLCLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2
Measurement: Ki = 108.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 716.92, ALogP 2.29, HBA 8, HBD 7, PSA 204.06, QED 0.15
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cc(Cl)cc(Cl)c2)c2cncn2C)ccc1C#N
InChIKey: GWNXCILUDCXNJW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 462.38, ALogP 6.88, HBA 4, HBD 0, PSA 50.84, QED 0.31
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccc(C(N)=O)cc4)ccc3N2CCC1=O
InChIKey: ADJANSBAFJCXLH-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human steroid 5-alpha-reductase I receptor expressed in CHO 1827 cells
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 376.41, ALogP 3, HBA 5, HBD 1, PSA 89.7, QED 0.66
Compound (SMILES): O=C(NCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1)Nc1ccccc1F
InChIKey: QSILXMQLPGKEOV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 575.64, ALogP 5.21, HBA 5, HBD 3, PSA 105.12, QED 0.21
Compound (SMILES): CCOc1ccccc1-c1nc(O)c2ncn(C3CCC3)c2n1
InChIKey: DXOFVCUNIQMKDW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 310.36, ALogP 3.32, HBA 6, HBD 1, PSA 73.06, QED 0.8
Compound (SMILES): CCCOc1ccccc1C(=O)NCC(=O)c1nc(C(=O)OCC)cs1
InChIKey: IMQAFCZVGXLZRL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K by fluorescence assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 376.43, ALogP 2.72, HBA 7, HBD 1, PSA 94.59, QED 0.53
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cccc(C(F)(F)F)c2)c2cncn2C)ccc1C#N
InChIKey: MLJYSPZUWPQJRS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 461.49, ALogP 6.59, HBA 4, HBD 0, PSA 50.84, QED 0.33
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(I)cc2)c2cncn2C)ccc1C#N
InChIKey: OGNVFCQJIFXILQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 519.39, ALogP 6.18, HBA 4, HBD 0, PSA 50.84, QED 0.29
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(-c3ccccc3)cc2)c2cncn2C)ccc1C#N
InChIKey: JLQFXAIOFXEXRU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.59, ALogP 7.24, HBA 4, HBD 0, PSA 50.84, QED 0.25
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(F)cc2)c2cncn2C)ccc1C#N
InChIKey: KBVCIRSRSMMGTQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 411.48, ALogP 5.71, HBA 4, HBD 0, PSA 50.84, QED 0.41
Compound (SMILES): CC(C)(C)NC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccc(Cl)cc3)ccc2n1Cc1ccccc1
InChIKey: OGVRFODOCMAXSQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor by calcium mobilization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 554.12, ALogP 4.86, HBA 5, HBD 3, PSA 105.12, QED 0.28
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccc(C(F)(F)F)cc4)ccc3N2CCC1=O
InChIKey: JLCMVXYXFDMELP-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human steroid 5-alpha-reductase I receptor expressed in CHO 1827 cells
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 401.38, ALogP 4.92, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): C=CCCCOC(=O)N[C@H](C(=O)N[C@@H](CC(=O)NCC=C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)C(C)C
InChIKey: FWLZPOCMXKACSJ-OQBOYPBOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2
Measurement: Ki = 112.1 nM (pChEMBL 6.949999809265137)
Descriptors: MW 756.99, ALogP 3.26, HBA 8, HBD 7, PSA 204.06, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NC/C=C/CCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: WHCHQGASEMPGEU-IZVUNNRLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 728.93, ALogP 2.45, HBA 8, HBD 7, PSA 204.06, QED 0.14
Compound (SMILES): C[C@@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: CTKCIBJHOHRDAM-BLIZRMSTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor 2 using tritiated estradiol incubated for 3 hr
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 463.6, ALogP 5.79, HBA 6, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cccc3c2OCCO3)CC1
InChIKey: VBFBEYXWJLASJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 332.44, ALogP 2.7, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(SCc1ccncc1)n2Cc1ccccc1
InChIKey: ZXZFOVGNNXUFDR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 518.64, ALogP 5.39, HBA 6, HBD 1, PSA 76.88, QED 0.26
Compound (SMILES): C[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: CTKCIBJHOHRDAM-RHLLTPQKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 463.6, ALogP 5.79, HBA 6, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(Cl)cc2)c2cncn2C)ccc1C#N
InChIKey: PQXNLUZAJJXKFM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.94, ALogP 6.23, HBA 4, HBD 0, PSA 50.84, QED 0.37
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(C(F)(F)F)cc2)c2cncn2C)ccc1C#N
InChIKey: WXRYIUWEIKKGLH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 461.49, ALogP 6.59, HBA 4, HBD 0, PSA 50.84, QED 0.33
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccccc2[N+](=O)[O-])c2cncn2C)ccc1C#N
InChIKey: WNAHDNSGJRGKHV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 438.49, ALogP 5.48, HBA 6, HBD 0, PSA 93.98, QED 0.28
Compound (SMILES): Oc1ncnc2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIKey: UMUYUDSQRKTBKA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.32, ALogP 3.46, HBA 5, HBD 1, PSA 71.79, QED 0.61
Compound (SMILES): CC(C)NC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: MNMWYOPBAWGAFN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 523.63, ALogP 3.95, HBA 5, HBD 3, PSA 105.12, QED 0.29
Compound (SMILES): C[C@H]1CCN([C@H](C)COc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: HQIHZXMANDEWIH-WZZYAGEBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor 2 using tritiated estradiol incubated for 20 hr
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 477.63, ALogP 6.17, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccc(C(=O)NC(C)(C)C)cc4)ccc3N2CCC1=O
InChIKey: PGSOVLHAXMFDCD-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human steroid 5-alpha-reductase I receptor expressed in CHO 1827 cells
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 432.52, ALogP 4.43, HBA 5, HBD 1, PSA 75.71, QED 0.57
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4cccc(C(F)(F)F)c4)ccc3N2CCC1=O
InChIKey: GKHYOAYNVHBUAN-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human steroid 5-alpha-reductase I receptor expressed in CHO 1827 cells
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 401.38, ALogP 4.92, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: QJAPFAZHNSZLJE-CWURXVSKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 730.95, ALogP 2.68, HBA 8, HBD 7, PSA 204.06, QED 0.15
Compound (SMILES): Cc1ccccc1/N=C(\S)NCCO
InChIKey: VPNXNLLCBVCWKH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 210.3, ALogP 1.49, HBA 2, HBD 3, PSA 44.62, QED 0.4
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCNC(=O)CS)cc1
InChIKey: BTMXKFKUNIPMAH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 309.44, ALogP 1.31, HBA 4, HBD 3, PSA 61.44, QED 0.5
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccccc2Br)c2cncn2C)ccc1C#N
InChIKey: FMEDNHPOGOTMNY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 472.39, ALogP 6.34, HBA 4, HBD 0, PSA 50.84, QED 0.33
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccccc2C#N)c2cncn2C)ccc1C#N
InChIKey: CFDRBHSLOFXPDE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 418.5, ALogP 5.45, HBA 5, HBD 0, PSA 74.63, QED 0.42
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc([N+](=O)[O-])cc2)c2cncn2C)ccc1C#N
InChIKey: RCINQVGGOPIMBH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 438.49, ALogP 5.48, HBA 6, HBD 0, PSA 93.98, QED 0.28
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccco2)o1
InChIKey: FKFVIVTXKDACMG-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 4.71, HBA 5, HBD 0, PSA 69.13, QED 0.42
Compound (SMILES): O=C(O)c1ncnc2c1nc(-c1ccoc1)n2C1CCCCC1
InChIKey: DYPSHBNAOJPYIJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.33, ALogP 3.29, HBA 6, HBD 1, PSA 94.04, QED 0.8
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(SCCc1ccccn1)n2Cc1ccccc1
InChIKey: VRFFIPXVNYHNRG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 532.67, ALogP 5.43, HBA 6, HBD 1, PSA 76.88, QED 0.24
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cc(Cl)nc(Cl)c2)c2cncn2C)ccc1C#N
InChIKey: CBQRVNJPZXDOQW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 463.37, ALogP 6.28, HBA 5, HBD 0, PSA 63.73, QED 0.32
Compound (SMILES): CC1=C2CCc3cc(C(=O)Nc4ccc(C)cc4)ccc3N2CCC1=O
InChIKey: OVWDTBROBCFVGQ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human steroid 5-alpha-reductase I receptor expressed in CHO 1827 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.43, ALogP 4.25, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccccc4C(F)(F)F)ccc3N2CCC1=O
InChIKey: DAGWKOLJZZOYTF-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human steroid 5-alpha-reductase I receptor expressed in CHO 1827 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 401.38, ALogP 4.92, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccc(N)cc4)ccc3N2CCC1=O
InChIKey: YYQRPCCCZOSUKP-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human steroid 5-alpha-reductase I receptor expressed in CHO 1827 cells
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 348.4, ALogP 3.49, HBA 5, HBD 1, PSA 72.63, QED 0.51
Compound (SMILES): CCNC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: YLGVUOADHWJUEY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 509.61, ALogP 3.56, HBA 5, HBD 3, PSA 105.12, QED 0.3
Compound (SMILES): O=C(NCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1)Nc1ccccc1Cl
InChIKey: GCFCORXKMKSJJB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 592.1, ALogP 5.72, HBA 5, HBD 3, PSA 105.12, QED 0.19
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cccc3cccnc23)c2cncn2C)ccc1C#N
InChIKey: UUHYTJOZNUHCNO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 444.54, ALogP 6.12, HBA 5, HBD 0, PSA 63.73, QED 0.32
Compound (SMILES): Cc1ccccc1COC(c1ccc(C#N)c(-c2ccccc2C)c1)c1cncn1C
InChIKey: OSUJGMDXLAQUFC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 407.52, ALogP 5.88, HBA 4, HBD 0, PSA 50.84, QED 0.4
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cccc(C#N)c2)c2cncn2C)ccc1C#N
InChIKey: IGATXPCFVXOZFI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.5, ALogP 5.45, HBA 5, HBD 0, PSA 74.63, QED 0.42
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cccc(Br)c2)c2cncn2C)ccc1C#N
InChIKey: IBNOHTQTLVDELI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.39, ALogP 6.34, HBA 4, HBD 0, PSA 50.84, QED 0.33
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2csc(-c3ccc(Cl)cc3)n2)c2cncn2C)ccc1C#N
InChIKey: AFACWXACSVYBRJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 511.05, ALogP 7.35, HBA 6, HBD 0, PSA 63.73, QED 0.23
Compound (SMILES): COC(=O)c1cccc(COC(c2ccc(C#N)c(-c3ccccc3C)c2)c2cncn2C)c1
InChIKey: FWFLHVYHVXAPTN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 451.53, ALogP 5.36, HBA 6, HBD 0, PSA 77.14, QED 0.35
Compound (SMILES): CN(C)CCCc1c[nH]c2ccc(O)cc12
InChIKey: PZRSQMNQWPQQLE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter protein (SERT) expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 218.3, ALogP 2.37, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(SCCc1cccnc1)n2Cc1ccccc1
InChIKey: ZPFRQGYBYZRNLU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 532.67, ALogP 5.43, HBA 6, HBD 1, PSA 76.88, QED 0.24
Compound (SMILES): COc1ccc(COC(c2ccc(C#N)c(-c3ccccc3C)c2)c2cncn2C)cc1
InChIKey: YVYMSCJCDNSKOU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 423.52, ALogP 5.58, HBA 5, HBD 0, PSA 60.07, QED 0.39
Compound (SMILES): Cc1cccc(COC(c2ccc(C#N)c(-c3ccccc3C)c2)c2cncn2C)c1
InChIKey: BJIMRGCQMZVZHU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 407.52, ALogP 5.88, HBA 4, HBD 0, PSA 50.84, QED 0.4
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(C#N)cc2)c2cncn2C)ccc1C#N
InChIKey: LNNBTFQWNBDZFR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.5, ALogP 5.45, HBA 5, HBD 0, PSA 74.63, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: DYPJOPACONFRFB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 537.66, ALogP 4.34, HBA 5, HBD 3, PSA 105.12, QED 0.3
Compound (SMILES): COc1ccc(Cl)cc1/N=C(\S)NCCO
InChIKey: YWYNFBNIDCUJSP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 260.75, ALogP 1.85, HBA 3, HBD 3, PSA 53.85, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccccc3)ccc2n1Cc1ccccc1
InChIKey: YIUYFBFILWBTCV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 519.67, ALogP 4.2, HBA 5, HBD 3, PSA 105.12, QED 0.31
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(Br)cc2)c2cncn2C)ccc1C#N
InChIKey: CVZSTNANRLRUAO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.39, ALogP 6.34, HBA 4, HBD 0, PSA 50.84, QED 0.33
Compound (SMILES): COc1ccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)cc1
InChIKey: CKSRZCGNRPLQIL-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human steroid 5-alpha-reductase I receptor expressed in CHO 1827 cells
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 363.41, ALogP 3.91, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): COC(=O)c1ccc(COC(c2ccc(C#N)c(-c3ccccc3C)c2)c2cncn2C)cc1
InChIKey: DFDFVGRXQMTZKO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 451.53, ALogP 5.36, HBA 6, HBD 0, PSA 77.14, QED 0.35