lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2ccc(S(=O)(=O)Nc3cc4c5c(cccc5c3)C(=O)OC4=O)s2)cc1C(F)(F)F
InChIKey: UCVOELAFAJEWTR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 506.48, ALogP 5.04, HBA 7, HBD 1, PSA 94.47, QED 0.31
Compound (SMILES): O=C(O)c1ccc2c3c(cccc13)C(=O)OC2=O
InChIKey: DVGKTVKVVIFKFP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 242.19, ALogP 1.85, HBA 4, HBD 1, PSA 80.67, QED 0.61
Compound (SMILES): O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1cccc([N+](=O)[O-])c1
InChIKey: OSXSWCMCVSOMMY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 362.3, ALogP 3.31, HBA 6, HBD 1, PSA 115.61, QED 0.33
Compound (SMILES): O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1ccc([N+](=O)[O-])cc1
InChIKey: DZFDNNYKMKLGKB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 362.3, ALogP 3.31, HBA 6, HBD 1, PSA 115.61, QED 0.33
Compound (SMILES): O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1cccc(C(F)(F)F)c1
InChIKey: VCOUDHUSWPBJGO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 385.3, ALogP 4.42, HBA 4, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: WKLAJLRCAMPMGT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.74, ALogP 3.96, HBA 6, HBD 1, PSA 115.61, QED 0.31
Compound (SMILES): O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1ccc([N+](=O)[O-])o1
InChIKey: GTDZMYGHVYYPDH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 352.26, ALogP 2.9, HBA 7, HBD 1, PSA 128.75, QED 0.33
Compound (SMILES): O=C(Cc1cccs1)Nc1cc2c3c(cccc3c1)C(=O)OC2=O
InChIKey: KDTWGFKNQWTYBP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 337.36, ALogP 3.39, HBA 5, HBD 1, PSA 72.47, QED 0.59
Compound (SMILES): O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1sc2ccccc2c1Cl
InChIKey: DEHAPWWKWFCWSE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: Ki > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 407.83, ALogP 5.27, HBA 5, HBD 1, PSA 72.47, QED 0.36
Compound (SMILES): COC(=O)CCC(=O)Nc1cc2c3c(cccc3c1)C(=O)OC2=O
InChIKey: MNXUQYVOTOENAK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 327.29, ALogP 2.04, HBA 6, HBD 1, PSA 98.77, QED 0.68
Compound (SMILES): O=C1OC(=O)c2cc(NS(=O)(=O)c3ccccc3)cc3cccc1c23
InChIKey: KUQWUQXGRSBRLU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 353.36, ALogP 2.95, HBA 5, HBD 1, PSA 89.54, QED 0.58
Compound (SMILES): O=C1OC(=O)c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc3cccc1c23
InChIKey: SSICNSUBIIVXDD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 398.35, ALogP 2.86, HBA 7, HBD 1, PSA 132.68, QED 0.31
Compound (SMILES): O=C1OC(=O)c2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc3cccc1c23
InChIKey: MERSPBBQKJYMFG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.35, ALogP 2.86, HBA 7, HBD 1, PSA 132.68, QED 0.31
Compound (SMILES): O=C1OC(=O)c2cc(NS(=O)(=O)c3cccs3)cc3cccc1c23
InChIKey: XWQZTNNHPINMCX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 359.38, ALogP 3.01, HBA 6, HBD 1, PSA 89.54, QED 0.57
Compound (SMILES): O=C1OC(=O)c2cc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc3cccc1c23
InChIKey: YMPSSVSGRBKQDK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 466.35, ALogP 3.88, HBA 7, HBD 1, PSA 132.68, QED 0.27
Compound (SMILES): O=C1OC(=O)c2cc(NS(=O)(=O)c3ccc(S(=O)(=O)c4ccccc4)s3)cc3cccc1c23
InChIKey: SEGASQFJPYASMO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 499.55, ALogP 3.85, HBA 8, HBD 1, PSA 123.68, QED 0.33
Compound (SMILES): O=C1OC(=O)c2cc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc3cccc1c23
InChIKey: BQVJJSDSKHLTEQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 428.27, ALogP 4.32, HBA 6, HBD 1, PSA 89.54, QED 0.5
Compound (SMILES): O=C1OC(=O)c2cc(NS(=O)(=O)c3cccc4ccccc34)cc3cccc1c23
InChIKey: HKDOHRMWAKYZMM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 403.42, ALogP 4.1, HBA 5, HBD 1, PSA 89.54, QED 0.41
Compound (SMILES): O=C1OC(=O)c2cc(NS(=O)(=O)c3cccc4cccnc34)cc3cccc1c23
InChIKey: IQRBPMNHXLWOFJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 404.4, ALogP 3.5, HBA 6, HBD 1, PSA 102.43, QED 0.41
Compound (SMILES): O=C1OC(=O)c2cc(NS(=O)(=O)c3cccc4nsnc34)cc3cccc1c23
InChIKey: IVXWTIGCRGUWFE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 411.42, ALogP 2.96, HBA 8, HBD 1, PSA 115.32, QED 0.41
Compound (SMILES): O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1ccc2c(c1)OCO2
InChIKey: CUANRKHVLTXASO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 361.31, ALogP 3.13, HBA 6, HBD 1, PSA 90.93, QED 0.56
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cc2c3c(cccc3c1)C(=O)OC2=O
InChIKey: LKEUPIWKXFFJDX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 450.81, ALogP 5.16, HBA 6, HBD 1, PSA 98.5, QED 0.34
Compound (SMILES): O=C1OC(=O)c2cc(NS(=O)(=O)/C=C/c3ccccc3)cc3cccc1c23
InChIKey: SMYBPPBIOQBGQO-MDZDMXLPSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 379.39, ALogP 3.56, HBA 5, HBD 1, PSA 89.54, QED 0.55
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)N2CCCCC2)cc1
InChIKey: SCLYBRBIGNKRRC-RHBSMATHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 616.76, ALogP 1.53, HBA 9, HBD 6, PSA 177.47, QED 0.21
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)N2CCOCC2)cc1
InChIKey: SCNSAZPWYUMFNX-GPXXLQEOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 618.73, ALogP 0.38, HBA 10, HBD 6, PSA 186.7, QED 0.19
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)NCCO)cc1
InChIKey: DGVHBNPRVJSTJA-CVMXSPHISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 592.69, ALogP -0.37, HBA 10, HBD 8, PSA 206.49, QED 0.14
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)NCC(N)=O)cc1
InChIKey: KLGUVKIYAQVOJN-USLKBVJRSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 605.69, ALogP -0.88, HBA 10, HBD 8, PSA 229.35, QED 0.13
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)cc1
InChIKey: QEWADZLDPQYPMV-GPXXLQEOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 619.76, ALogP 0.2, HBA 10, HBD 7, PSA 189.5, QED 0.15
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(C(N)=O)cc1
InChIKey: XWDNYMJGVWIXSI-RGCXKDKSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 421.45, ALogP -0.6, HBA 8, HBD 6, PSA 171.15, QED 0.34
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CC(N)=O)cc1
InChIKey: XEVBYYGNYDWHNR-VPRICQMDSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 435.48, ALogP -0.67, HBA 8, HBD 6, PSA 171.15, QED 0.32
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCC(N)=O)cc1
InChIKey: JSKDIDNNRYFOOL-PGPONNFDSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 449.5, ALogP -0.28, HBA 8, HBD 6, PSA 171.15, QED 0.3
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(N)=O)cc1
InChIKey: VXGQUELVNILVBQ-CKSGFJDPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 463.53, ALogP 0.11, HBA 8, HBD 6, PSA 171.15, QED 0.29
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCCC(N)=O)cc1
InChIKey: UAFDNMKUNLIGSG-WDVFSZROSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 477.56, ALogP 0.5, HBA 8, HBD 6, PSA 171.15, QED 0.25
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NCCO)cc1
InChIKey: CKQZXLYVUHIJSZ-FLYQRFDZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 507.58, ALogP -0.27, HBA 9, HBD 7, PSA 177.39, QED 0.2
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)N(C)CCO)cc1
InChIKey: OXOOOMYSGJPFMR-MNDUUMEHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 521.61, ALogP 0.08, HBA 9, HBD 6, PSA 168.6, QED 0.23
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NCCCO)cc1
InChIKey: SNKIRSLOMQBOOE-MNDUUMEHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 521.61, ALogP 0.12, HBA 9, HBD 7, PSA 177.39, QED 0.18
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NCC(N)=O)cc1
InChIKey: GGCCMIWGTPJNRQ-ZJHKXHAFSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 520.58, ALogP -0.77, HBA 9, HBD 7, PSA 200.25, QED 0.19
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)c3ccccc3Cl)C[C@@H]1N2C
InChIKey: GMQDRAINJQKNMS-VZAMPYOESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]NMS from muscarinic M3 receptor in Sprague-Dawley rat submandibulary gland after 60 mins
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.8, ALogP 2.66, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2C[C@H](OC(=O)c3ccccc3Cl)C[C@@H]1N2C
InChIKey: GMQDRAINJQKNMS-GVAFMPQTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]NMS from muscarinic M3 receptor in Sprague-Dawley rat submandibulary gland after 60 mins
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 337.8, ALogP 2.66, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)c3ccccc3[N+](=O)[O-])C[C@@H]1N2C
InChIKey: FSGYKLAGSGORJN-VZAMPYOESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]NMS from muscarinic M3 receptor in Sprague-Dawley rat submandibulary gland after 60 mins
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 348.36, ALogP 1.92, HBA 7, HBD 0, PSA 98.98, QED 0.47
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2C[C@H](OC(=O)c3ccccc3[N+](=O)[O-])C[C@@H]1N2C
InChIKey: FSGYKLAGSGORJN-GVAFMPQTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]NMS from muscarinic M3 receptor in Sprague-Dawley rat submandibulary gland after 60 mins
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 348.36, ALogP 1.92, HBA 7, HBD 0, PSA 98.98, QED 0.47
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)Cc3ccccc3)C[C@@H]1N2C
InChIKey: PQJZUIOEFRGPGF-YVSFHVDLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]NMS from muscarinic M3 receptor in Sprague-Dawley rat submandibulary gland after 60 mins
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 317.38, ALogP 1.94, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2C[C@H](OC(=O)Cc3ccccc3)C[C@@H]1N2C
InChIKey: PQJZUIOEFRGPGF-LUKYLMHMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]NMS from muscarinic M3 receptor in Sprague-Dawley rat submandibulary gland after 60 mins
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 317.39, ALogP 1.94, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)c3ccccc3)C[C@@H]1N2C
InChIKey: DLIFIQGFJYIOIZ-FZKCQIBNSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]NMS from muscarinic M3 receptor in Sprague-Dawley rat submandibulary gland after 60 mins
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 303.36, ALogP 2.01, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2C[C@H](OC(=O)c3ccccc3)C[C@@H]1N2C
InChIKey: DLIFIQGFJYIOIZ-YHUYYLMFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]NMS from muscarinic M3 receptor in Sprague-Dawley rat submandibulary gland after 60 mins
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 303.36, ALogP 2.01, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(CCl)cc1
InChIKey: RRESDMSNRHUMGC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 371.82, ALogP 4.01, HBA 4, HBD 1, PSA 68.53, QED 0.69
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: VRBHWYPDTWECKF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 353.37, ALogP 3.28, HBA 5, HBD 1, PSA 77.76, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: WSJYANUXYPFGPR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.35, ALogP 4.29, HBA 4, HBD 1, PSA 68.53, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1cccc(C(F)(F)F)c1
InChIKey: LICWDFZKJBXXGY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 391.35, ALogP 4.29, HBA 4, HBD 1, PSA 68.53, QED 0.72
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: UEEDYBNIUXWFAP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by discontinuous radioactive TLC assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 345.76, ALogP 4.06, HBA 3, HBD 1, PSA 59.3, QED 0.78
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1cccc(C(F)(F)F)c1
InChIKey: MEVIRVSMGHEUHK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 379.31, ALogP 4.42, HBA 3, HBD 1, PSA 59.3, QED 0.69
Compound (SMILES): COC(=O)Cc1c(C)n(C(=O)c2ccc(C)cc2)c2ccc(OC)cc12
InChIKey: MESYZYRYLJOPFB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 351.4, ALogP 3.67, HBA 5, HBD 0, PSA 57.53, QED 0.67
Compound (SMILES): COC(=O)Cc1c(C)n(C(=O)c2ccc(C(F)(F)F)cc2)c2ccc(OC)cc12
InChIKey: MPWSDKXFYPCNAI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 15710 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.37, ALogP 4.38, HBA 5, HBD 0, PSA 57.53, QED 0.6
Compound (SMILES): COC(=O)Cc1c(C)n(C(=O)c2ccc(OC)cc2)c2ccc(OC)cc12
InChIKey: RKLGIVJTQSFHOH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 367.4, ALogP 3.37, HBA 6, HBD 0, PSA 66.76, QED 0.65
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)C(F)(F)F)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: IXPHIGAYXJJXNY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.87, ALogP 3.81, HBA 6, HBD 1, PSA 94.47, QED 0.59
Compound (SMILES): Cc1c(CCC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: IRIACGXTWHBCDK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 359.78, ALogP 4.45, HBA 3, HBD 1, PSA 59.3, QED 0.75
Compound (SMILES): COc1ccc2c(c1)cc(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: POZBHYDICLJVKQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.76, ALogP 4.3, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): COC(=O)Cc1cn(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: VMNSCKCPRFVPFS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 11340 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.79, ALogP 3.71, HBA 5, HBD 0, PSA 57.53, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c1ccc(F)cc1
InChIKey: CQGKTIGRSQNCBQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.31, ALogP 3.1, HBA 4, HBD 1, PSA 68.53, QED 0.8
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: RVKBEVLDMQJPJN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 377.32, ALogP 3.98, HBA 4, HBD 1, PSA 68.53, QED 0.75
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c1cccc(C(F)(F)F)c1
InChIKey: UKLGRXCWQMTXQC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 377.32, ALogP 3.98, HBA 4, HBD 1, PSA 68.53, QED 0.75
Compound (SMILES): O=C(O)Cc1cn(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc12
InChIKey: JLMRALWEBVVSBY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 331.73, ALogP 3.75, HBA 3, HBD 1, PSA 59.3, QED 0.79
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(C)(=O)=O)cn2C(=O)c1ccc(Cl)cc1
InChIKey: TZPGWJUMNMQCEH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 420.87, ALogP 2.61, HBA 6, HBD 1, PSA 94.47, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)C(F)(F)F)cn2C(=O)c1ccc(Cl)cc1
InChIKey: LOPOBSJDASSEKN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)-mediated oxidation of N,N,N,Ntetramethyl-1,4-phenylenediamine using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 474.84, ALogP 3.5, HBA 6, HBD 1, PSA 94.47, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(C)cc1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: LVXSJIPJLFOGMO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 496.97, ALogP 4.35, HBA 6, HBD 1, PSA 94.47, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc3ccccc3c1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: XBDCTALAISSYFD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 533.01, ALogP 5.19, HBA 6, HBD 1, PSA 94.47, QED 0.32
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccccc1C)cn2C(=O)c1ccc(Cl)cc1
InChIKey: QRCDKQPLGGZKED-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 496.97, ALogP 4.35, HBA 6, HBD 1, PSA 94.47, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: FUYJHZZDVJXFEH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 550.94, ALogP 5.06, HBA 6, HBD 1, PSA 94.47, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: CAKRGCZZNJTSST-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 566.94, ALogP 4.94, HBA 7, HBD 1, PSA 103.7, QED 0.34
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(Cl)s1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: CRKYGOCQFFBZMS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 523.42, ALogP 4.75, HBA 7, HBD 1, PSA 94.47, QED 0.39
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(C(C)=O)cc1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: HWEBOEBPKPYBPS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 524.98, ALogP 4.24, HBA 7, HBD 1, PSA 111.54, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: YWJIIZOSDNMMMZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 525.03, ALogP 5.16, HBA 6, HBD 1, PSA 94.47, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)Cc2cn(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1
InChIKey: PNXAZBLRMHAZNR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 512.97, ALogP 4.05, HBA 7, HBD 1, PSA 103.7, QED 0.4
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(F)cc1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: SWRYWBNQFTXQNG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 500.94, ALogP 4.18, HBA 6, HBD 1, PSA 94.47, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(C#N)cc1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: ZEYXTYZWOKTSJD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 507.96, ALogP 3.91, HBA 7, HBD 1, PSA 118.26, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(Br)cc1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: BNJHHQSLBHKQCC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 561.84, ALogP 4.8, HBA 6, HBD 1, PSA 94.47, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)cn2C(=O)c1ccc(Cl)cc1
InChIKey: JGBRMNUIUUJQLF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 618.94, ALogP 6.08, HBA 6, HBD 1, PSA 94.47, QED 0.26
Compound (SMILES): CCC(=O)Cc1cn(C(=O)O)c2ccc(OC)cc12
InChIKey: NVGVVSNJIBZODL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 261.28, ALogP 2.7, HBA 4, HBD 1, PSA 68.53, QED 0.92
Compound (SMILES): CCC(=O)Cc1cn(C(=O)OC)c2ccc(OC)cc12
InChIKey: OJAJMGIMPSHKEN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 22780 nM (pChEMBL 4.639999866485596)
Descriptors: MW 275.3, ALogP 2.79, HBA 5, HBD 0, PSA 57.53, QED 0.86
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)O)n2C(=O)c1ccc(Cl)cc1
InChIKey: NDOLIIHMVOZCMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)-mediated oxidation of N,N,N,Ntetramethyl-1,4-phenylenediamine using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 371.82, ALogP 4.32, HBA 4, HBD 1, PSA 68.53, QED 0.72
Compound (SMILES): CCc1c(CCC(=O)O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: JBMSOEFHPCTJTH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 385.85, ALogP 4.57, HBA 4, HBD 1, PSA 68.53, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c(C)c(CC(C)(C)C(=O)O)n2C(=O)c1ccc(Cl)cc1
InChIKey: KOGZXFKHEOEDPG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 399.87, ALogP 4.95, HBA 4, HBD 1, PSA 68.53, QED 0.66
Compound (SMILES): COc1ccc2c(c1)c(C)c(CC(C)C(=O)O)n2C(=O)c1ccc(Cl)cc1
InChIKey: GODRXEWLLCLCKB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 385.85, ALogP 4.56, HBA 4, HBD 1, PSA 68.53, QED 0.7
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)NS(C)(=O)=O)n2C(=O)c1ccc(Cl)cc1
InChIKey: PLYKGAOPLXCEPT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)-mediated oxidation of N,N,N,Ntetramethyl-1,4-phenylenediamine using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.93, ALogP 3.31, HBA 6, HBD 1, PSA 94.47, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)c1ccc(C)cc1)n2C(=O)c1ccc(Cl)cc1
InChIKey: KKJWXZFFVOWPKY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 525.03, ALogP 5.05, HBA 6, HBD 1, PSA 94.47, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)c1ccc3ccccc3c1)n2C(=O)c1ccc(Cl)cc1
InChIKey: FJRNPGCUFVCATL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 561.06, ALogP 5.89, HBA 6, HBD 1, PSA 94.47, QED 0.27
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)c1ccccc1C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VACWCUDFDMTFCX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 525.03, ALogP 5.05, HBA 6, HBD 1, PSA 94.47, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1)n2C(=O)c1ccc(Cl)cc1
InChIKey: MYCRGXZCLQQCGH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 579, ALogP 5.76, HBA 6, HBD 1, PSA 94.47, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)n2C(=O)c1ccc(Cl)cc1
InChIKey: OLBLIMPINUKZTM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 595, ALogP 5.64, HBA 7, HBD 1, PSA 103.7, QED 0.28
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)c1ccc(C(C)=O)cc1)n2C(=O)c1ccc(Cl)cc1
InChIKey: OLCTXVYNJADUML-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 553.04, ALogP 4.94, HBA 7, HBD 1, PSA 111.54, QED 0.31
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)n2C(=O)c1ccc(Cl)cc1
InChIKey: UODIKJCPAGHGEV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 553.08, ALogP 5.86, HBA 6, HBD 1, PSA 94.47, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CCC(C(=O)O)C1
InChIKey: QVDWMUNEMKEXNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)-mediated oxidation of N,N,N,Ntetramethyl-1,4-phenylenediamine using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 383.83, ALogP 4.18, HBA 4, HBD 1, PSA 68.53, QED 0.74
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2cccc(C(F)(F)F)c2)CCC(C(=O)O)C1
InChIKey: PVNXVJLHOMEPSO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 417.38, ALogP 4.55, HBA 4, HBD 1, PSA 68.53, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CCC(C(=O)NS(C)(=O)=O)C1
InChIKey: NSLCBCPTYAEBDT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 460.94, ALogP 3.17, HBA 6, HBD 1, PSA 94.47, QED 0.64
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CC(C(=O)O)CC1
InChIKey: CMAOWOOZIHRSRO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 383.83, ALogP 4.18, HBA 4, HBD 1, PSA 68.53, QED 0.74
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VRRWZSTUYYSDCY-DRRBYMECSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1520.79
Compound (SMILES): CSCC[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
InChIKey: YYTBURSAOHOMHZ-DVJLPHKYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of ephrin-A1-Fc binding to EphA2-Fc receptor (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 507.78, ALogP 5.75, HBA 4, HBD 3, PSA 86.63, QED 0.37
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GGPBIPRBYWGMTR-LTVMZZGSSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of ephrin-A1-Fc binding to EphA2-Fc receptor (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 523.76, ALogP 6.23, HBA 3, HBD 3, PSA 86.63, QED 0.38
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UBXDBQFPMMALSJ-WYSXDVQQSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of ephrin-A1-Fc binding to EphA2-Fc receptor (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 539.76, ALogP 5.94, HBA 4, HBD 4, PSA 106.86, QED 0.33
Compound (SMILES): CC(=O)N[C@H]1[C@H](CNNCc2ccc(-c3ccccc3)cc2)OC(C(=O)O)=C[C@@H]1O
InChIKey: WNYFCBDWIXGDHL-SESVDKBCSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of human neuraminidase 2 expressed in Escherichia coli using 4MU-NANA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 411.46, ALogP 1.18, HBA 6, HBD 5, PSA 119.92, QED 0.33
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@H]2CCN2)c1
InChIKey: TVQVEBXIMQEOQV-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 258.36, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1
InChIKey: TVQVEBXIMQEOQV-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-Epibatidine from rat alpha7 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 258.36, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@H]2CCCN2)c1
InChIKey: CZWUYUYQOZHEAK-MRXNPFEDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 272.39, ALogP 3.06, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCCN2)c1
InChIKey: CZWUYUYQOZHEAK-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 272.39, ALogP 3.06, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): Cc1ncc(C#CC2CC2)cc1OC[C@@H]1CCN1
InChIKey: SPTQZFUOJBUHQA-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 242.32, ALogP 1.89, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): Cc1ncc(C#CCCCCO)cc1OC[C@@H]1CCN1
InChIKey: SOEBPVQMXRKIOZ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 274.36, ALogP 1.64, HBA 4, HBD 2, PSA 54.38, QED 0.61
Compound (SMILES): Cc1ncc(C#CCCCCF)cc1OC[C@@H]1CCN1
InChIKey: JFPXLNSBLNDHFH-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 276.35, ALogP 2.62, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): Cc1ncc(C#CCCCCCl)cc1OC[C@@H]1CCN1
InChIKey: CCEBJZRLEVFTNS-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 292.81, ALogP 2.89, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CCCCC#Cc1cnc(C(F)(F)F)c(OC[C@@H]2CCN2)c1
InChIKey: HXROCIGKAXRLTG-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 312.33, ALogP 3.38, HBA 3, HBD 1, PSA 34.15, QED 0.67
Compound (SMILES): C[C@@H](NC(=O)C[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccc(O)cc1
InChIKey: JSXDYCAVWGVFLX-SDOQUPDNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of DOR in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction after 3 mins
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 922.05, ALogP -0.34, HBA 11, HBD 11, PSA 313.27, QED 0.04