lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(COc2ccccc2C2=C(c3cccc(C(=O)O)c3)CCC2)cc1
InChIKey: MPONGAQKNVUJOK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 400.47, ALogP 6.07, HBA 3, HBD 1, PSA 55.76, QED 0.52
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Br)ccc3OCc3ccccc3)CCC2)c1
InChIKey: JIEPXQMIQYZMCG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 449.34, ALogP 6.82, HBA 2, HBD 1, PSA 46.53, QED 0.45
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Br)ccc3OCc3ccc(Cl)cc3)CCC2)c1
InChIKey: AKXHNFPIITUIEN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 483.79, ALogP 7.47, HBA 2, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Br)ccc3OCc3ccc(F)cc3)CCC2)c1
InChIKey: MORZRGQFHFKBML-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 467.33, ALogP 6.96, HBA 2, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Br)ccc3OCc3ccc(Cl)c(Cl)c3)CCC2)c1
InChIKey: PJCAPIPFRNWSRA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 518.23, ALogP 8.13, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Br)ccc3OCc3ccc(F)cc3F)CCC2)c1
InChIKey: CIDNAJYJXLHGAR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 485.32, ALogP 7.1, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Br)ccc3OCc3ccc(Cl)cc3F)CCC2)c1
InChIKey: OMWOJIWKUWHUTM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 501.78, ALogP 7.61, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): COc1ccc(COc2ccc(Br)cc2C2=C(c3cccc(C(=O)O)c3)CCC2)cc1
InChIKey: SQHGRAOBQJLAPK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 479.37, ALogP 6.83, HBA 3, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): CSc1ccc(OCc2ccccc2)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIKey: OPOVWULBUMXVEY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 416.54, ALogP 6.78, HBA 3, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): CSc1ccc(OCc2ccc(F)cc2)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIKey: SNWMPSSHJNXFIT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 434.53, ALogP 6.92, HBA 3, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CSc1ccc(OCc2ccc(F)cc2F)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIKey: WSRQSKIWKAAXKN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 452.52, ALogP 7.06, HBA 3, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(OCc2ccccc2)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIKey: AVURIILTXHUFQX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 448.54, ALogP 5.46, HBA 4, HBD 1, PSA 80.67, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(OCc2ccc(F)cc2)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIKey: QBRMWSFMRRCRHE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 466.53, ALogP 5.6, HBA 4, HBD 1, PSA 80.67, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(OCc2ccc(F)cc2F)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIKey: JFVQDLPHYADOEB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 484.52, ALogP 5.74, HBA 4, HBD 1, PSA 80.67, QED 0.46
Compound (SMILES): N#Cc1ccc(OCc2ccccc2)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIKey: QWQRQXAKUFSORO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 395.46, ALogP 5.93, HBA 3, HBD 1, PSA 70.32, QED 0.56
Compound (SMILES): N#Cc1ccc(OCc2ccc(F)cc2)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIKey: OTPPLRBVMOQHDD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 413.45, ALogP 6.07, HBA 3, HBD 1, PSA 70.32, QED 0.53
Compound (SMILES): N#Cc1ccc(OCc2ccc(F)cc2F)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIKey: IMBHIUBZBSVFLA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 431.44, ALogP 6.21, HBA 3, HBD 1, PSA 70.32, QED 0.5
Compound (SMILES): N#Cc1ccc(OCc2ccc(Cl)cc2)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIKey: QCSNPWIZBFRONA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 429.9, ALogP 6.58, HBA 3, HBD 1, PSA 70.32, QED 0.48
Compound (SMILES): O=C(O)c1ccnc(C2=C(c3cc(Br)ccc3OCc3ccc(F)cc3)CCC2)c1
InChIKey: IOLOVQBSCAXCKD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 468.32, ALogP 6.36, HBA 3, HBD 1, PSA 59.42, QED 0.46
Compound (SMILES): O=C(O)c1cncc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)c1
InChIKey: HXDNFPGYTGXCFT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.43, ALogP 6.47, HBA 3, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): Cc1ncc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3)CCC2)cc1C(=O)O
InChIKey: YCVCGLKBUMZSCB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 437.9, ALogP 6.55, HBA 3, HBD 1, PSA 59.42, QED 0.47
Compound (SMILES): O=C(O)c1cnnc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)c1
InChIKey: ARMFKAHRKRNYGT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 442.85, ALogP 5.78, HBA 4, HBD 1, PSA 72.31, QED 0.52
Compound (SMILES): O=C(O)c1cncc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)n1
InChIKey: AGNDCABXSVNYAY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 442.85, ALogP 5.78, HBA 4, HBD 1, PSA 72.31, QED 0.52
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)n1
InChIKey: PFODPHDNBFSMOX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.86, ALogP 6.39, HBA 3, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2cccc(Cl)c2)C[C@@H]1CN.Cl
InChIKey: CEIFRCHESJYGAV-YLCXCWDSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]5-HT uptake at NE transporter in Wistar rat synaptosomes
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 280.8, ALogP 2.42, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccc(Cl)cc2)C[C@@H]1CN.Cl
InChIKey: BQVGMMZEMYVSEG-YLCXCWDSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]5-HT uptake at NE transporter in Wistar rat synaptosomes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 280.8, ALogP 2.42, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccc(Cl)c(Cl)c2)C[C@@H]1CN.Cl
InChIKey: RNCIACMEJHVHTB-BTAXJDQBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]5-HT uptake at NE transporter in Wistar rat synaptosomes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 315.24, ALogP 3.08, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccc(F)cc2)C[C@@H]1CN.Cl
InChIKey: LNJPACRITRAPDO-YLCXCWDSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]5-HT uptake at NE transporter in Wistar rat synaptosomes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 264.34, ALogP 1.91, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccc(OC)cc2)C[C@@H]1CN.Cl
InChIKey: QYRCGGFQBGDCLK-CACIRBSMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]5-HT uptake at NE transporter in Wistar rat synaptosomes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 276.38, ALogP 1.78, HBA 3, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2cccc3ccccc23)C[C@@H]1CN.Cl
InChIKey: MRKKJHMQCSAOGH-AEFICSSHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]5-HT uptake at NE transporter in Wistar rat synaptosomes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 296.41, ALogP 2.92, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccc3ccccc3c2)C[C@@H]1CN.Cl
InChIKey: GZGKZFGZACMZQZ-ZFNKBKEPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]5-HT uptake at NE transporter in Wistar rat synaptosomes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 296.41, ALogP 2.92, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2cccs2)C[C@@H]1CN.Cl
InChIKey: FLLURJXYRWMZSP-HTMVYDOJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter in Wistar rat synaptosomes
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 252.38, ALogP 1.83, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccsc2)C[C@@H]1CN.Cl
InChIKey: WUHUCBOHCBBBNJ-YLAFAASESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]5-HT uptake at NE transporter in Wistar rat synaptosomes
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 252.38, ALogP 1.83, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2cccc(Cl)c2)C[C@H]1CN.Cl
InChIKey: CEIFRCHESJYGAV-SBKWZQTDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]5-HT uptake at NE transporter in Wistar rat synaptosomes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 280.8, ALogP 2.42, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc(Cl)cc2)C[C@H]1CN.Cl
InChIKey: BQVGMMZEMYVSEG-SBKWZQTDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]5-HT uptake at NE transporter in Wistar rat synaptosomes
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 280.8, ALogP 2.42, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN.Cl
InChIKey: RNCIACMEJHVHTB-OTKFKWBMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]5-HT uptake at NE transporter in Wistar rat synaptosomes
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 315.24, ALogP 3.08, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc(F)cc2)C[C@H]1CN.Cl
InChIKey: LNJPACRITRAPDO-SBKWZQTDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]5-HT uptake at NE transporter in Wistar rat synaptosomes
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 264.34, ALogP 1.91, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc(OC)cc2)C[C@H]1CN.Cl
InChIKey: QYRCGGFQBGDCLK-MELYUZJYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]5-HT uptake at NE transporter in Wistar rat synaptosomes
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 276.38, ALogP 1.78, HBA 3, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2cccc3ccccc23)C[C@H]1CN.Cl
InChIKey: MRKKJHMQCSAOGH-GIDGLZBFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]5-HT uptake at NE transporter in Wistar rat synaptosomes
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 296.41, ALogP 2.92, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc3ccccc3c2)C[C@H]1CN.Cl
InChIKey: GZGKZFGZACMZQZ-JUOYHRLASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]5-HT uptake at NE transporter in Wistar rat synaptosomes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 296.41, ALogP 2.92, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN.Cl
InChIKey: WUHUCBOHCBBBNJ-STEACBGWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]5-HT uptake at NE transporter in Wistar rat synaptosomes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 252.38, ALogP 1.83, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): CN(C)C1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: RSNYUBDIPFPZKJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 265.36, ALogP 3.54, HBA 2, HBD 1, PSA 42.82, QED 0.9
Compound (SMILES): CN(C)[C@@H]1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: RSNYUBDIPFPZKJ-CQSZACIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 265.36, ALogP 3.54, HBA 2, HBD 1, PSA 42.82, QED 0.9
Compound (SMILES): CN(C)[C@H]1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: RSNYUBDIPFPZKJ-AWEZNQCLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 265.36, ALogP 3.54, HBA 2, HBD 1, PSA 42.82, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc2nc3n(c2c1)N=S=C3Cl
InChIKey: NERZQZFCTPWAFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine CA2 by typical isothermal titration calorimetry
Measurement: Kd = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 288.74, ALogP 0.44, HBA 5, HBD 1, PSA 90.34, QED 0.61
Compound (SMILES): CSC1=S=Nn2c1nc1ccc(S(N)(=O)=O)cc12
InChIKey: RQMLRBLXFGMTFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine CA2 by typical isothermal titration calorimetry
Measurement: Kd = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 300.39, ALogP 0.57, HBA 6, HBD 1, PSA 90.34, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc2nc3n(c2c1)N=S=C3
InChIKey: ZJSHJARNKJZHSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine CA2 by typical isothermal titration calorimetry
Measurement: Kd = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 254.3, ALogP -0.12, HBA 5, HBD 1, PSA 90.34, QED 0.61
Compound (SMILES): CS(=O)(=O)C1=S=Nn2c1nc1ccc(S(N)(=O)=O)cc12
InChIKey: XOCWXPYJIBWYEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine CA2 by typical isothermal titration calorimetry
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.39, ALogP -0.75, HBA 7, HBD 1, PSA 124.48, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc2nc3n(c2c1)N=S=C3N1CCOCC1
InChIKey: VQBCEQWEZGYOBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine CA2 by typical isothermal titration calorimetry
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 339.4, ALogP -0.46, HBA 7, HBD 1, PSA 102.81, QED 0.71
Compound (SMILES): CN1CCN(C2=S=Nn3c2nc2ccc(S(N)(=O)=O)cc23)CC1
InChIKey: IWOFOLDABGRBFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine CA2 by typical isothermal titration calorimetry
Measurement: Kd = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 352.45, ALogP -0.55, HBA 7, HBD 1, PSA 96.82, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc2nc3n(c2c1)N=S=C3Sc1ccccc1
InChIKey: CPTNGVYFKFBEBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine CA2 by typical isothermal titration calorimetry
Measurement: Kd = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 362.46, ALogP 2, HBA 6, HBD 1, PSA 90.34, QED 0.71
Compound (SMILES): C=CCO
InChIKey: XXROGKLTLUQVRX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 58.08, ALogP 0.16, HBA 1, HBD 1, PSA 20.23, QED 0.43
Compound (SMILES): C=CCN=C=S
InChIKey: ZOJBYZNEUISWFT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 99.16, ALogP 1.28, HBA 2, HBD 0, PSA 12.36, QED 0.29
Compound (SMILES): N#Cc1cnc(Nc2ccccc2)nc1-c1ccccc1
InChIKey: KLNVGLIZGCKXCE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.31, ALogP 3.76, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): N#Cc1cnc(Nc2ccc(CN3CCCC3)cc2)nc1-c1ccccc1
InChIKey: NXZAMNSWBHNALK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 355.45, ALogP 4.35, HBA 5, HBD 1, PSA 64.84, QED 0.74
Compound (SMILES): COc1cc(Nc2ncc(C#N)c(-c3ccccc3)n2)ccc1CN1CCCC1
InChIKey: QJDIDSFWZZTQFP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.47, ALogP 4.36, HBA 6, HBD 1, PSA 74.07, QED 0.68
Compound (SMILES): N#Cc1cnc(Nc2ccc(CCN3CCCC3)cc2)nc1-c1ccccc1
InChIKey: WQTAQMLQEQKKFT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 369.47, ALogP 4.4, HBA 5, HBD 1, PSA 64.84, QED 0.7
Compound (SMILES): N#Cc1cnc(Nc2ccc(CCC(=O)N3CCOCC3)cc2)nc1-c1ccccc1
InChIKey: VHVYVRJZMOJNQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 413.48, ALogP 3.55, HBA 6, HBD 1, PSA 91.14, QED 0.66
Compound (SMILES): N#Cc1cnc(Nc2cccc(CN3CCOCC3)c2)nc1-c1ccccc1
InChIKey: NNPSKYDQRIDOCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.44, ALogP 3.59, HBA 6, HBD 1, PSA 74.07, QED 0.74
Compound (SMILES): N#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1ccccc1
InChIKey: VUISELUIGVHPLE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.36, ALogP 3.29, HBA 5, HBD 2, PSA 81.83, QED 0.75
Compound (SMILES): COc1cccc(Nc2ncc(C#N)c(-c3ccccc3)n2)c1
InChIKey: FXYATOMEDNDURT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 302.34, ALogP 3.77, HBA 5, HBD 1, PSA 70.83, QED 0.79
Compound (SMILES): Cc1cc2cc(Nc3ncc(C#N)c(-c4ccccc4)n3)ccc2[nH]1
InChIKey: VFUORJNEIXHWPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 325.38, ALogP 4.55, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncc(C#N)c(-c3ccccc3)n2)cc1
InChIKey: GODSYLLRTSASJH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 302.34, ALogP 3.77, HBA 5, HBD 1, PSA 70.83, QED 0.79
Compound (SMILES): Cc1ccc(Nc2ncc(C#N)c(-c3ccccc3)n2)cc1
InChIKey: OBWJJSHWDHTFAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 286.34, ALogP 4.07, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): N#Cc1cnc(Nc2ccc3ccccc3c2)nc1-c1ccccc1
InChIKey: XOZOUVPLBSWHOC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.37, ALogP 4.91, HBA 4, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): N#Cc1cnc(Nc2nc3ccccc3[nH]2)nc1-c1ccccc1
InChIKey: OZEXHUQFNLDYHR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.34, ALogP 3.64, HBA 5, HBD 2, PSA 90.28, QED 0.6
Compound (SMILES): N#Cc1cnc(Nc2ncccn2)nc1-c1ccccc1
InChIKey: VLPQPMXNOWJFSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.29, ALogP 2.55, HBA 6, HBD 1, PSA 87.38, QED 0.79
Compound (SMILES): N#Cc1cnc(Nc2ccccc2Cl)nc1-c1ccccc1
InChIKey: XOOLBBWGXADLTO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.76, ALogP 4.41, HBA 4, HBD 1, PSA 61.6, QED 0.78
Compound (SMILES): N#Cc1cnc(Nc2ccc(Cl)cc2)nc1-c1ccccc1
InChIKey: OZUWGFPVONPDCP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.76, ALogP 4.41, HBA 4, HBD 1, PSA 61.6, QED 0.78
Compound (SMILES): COc1ccccc1Nc1ncc(C#N)c(-c2ccccc2)n1
InChIKey: JKIOSCGEMCNNHG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.34, ALogP 3.77, HBA 5, HBD 1, PSA 70.83, QED 0.79
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CC(C)(N)c1ccc(-c2nc(Nc3ccc(CCO)cc3)ncc2C#N)cc1
InChIKey: AYGVPBTZFHDDQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.46, ALogP 3.49, HBA 6, HBD 3, PSA 107.85, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1c(O)ccc2c(/C=C/c3ccc(-c4ccccc4)cc3)cc3nc4ccccc4n3c12
InChIKey: XCVOBDZXSDXTNL-KNTRCKAVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I](BH)CCK8 from Guinea pig CCK1 after 30 mins by receptor binding assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 571.64, ALogP 7.98, HBA 5, HBD 1, PSA 74.91, QED 0.21
Compound (SMILES): N#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1cccs1
InChIKey: ZYNZKCMQRVHDGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 322.39, ALogP 3.36, HBA 6, HBD 2, PSA 81.83, QED 0.75
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1c(O)ccc2c(/C=C/c3ccccc3)cc3nc4ccccc4n3c12
InChIKey: UPGVXSJBBFEMMG-CCEZHUSRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I](BH)CCK8 from Guinea pig CCK1 after 30 mins by receptor binding assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 495.54, ALogP 6.31, HBA 5, HBD 1, PSA 74.91, QED 0.29
Compound (SMILES): N#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1ccc2[nH]ccc2c1
InChIKey: XNHXNJLWTFRLFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 355.4, ALogP 3.77, HBA 5, HBD 3, PSA 97.62, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(CCO)cc3)ncc2C#N)cc1
InChIKey: OPSMWVWUFIEJNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 346.39, ALogP 3.3, HBA 6, HBD 2, PSA 91.06, QED 0.71
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1c(O)ccc2c(/C=C/c3ccc(O)cc3)cc3nc4ccccc4n3c12
InChIKey: HPQBLOVWHIIMFO-FMIVXFBMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I](BH)CCK8 from Guinea pig CCK1 after 30 mins by receptor binding assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 511.54, ALogP 6.02, HBA 6, HBD 2, PSA 95.14, QED 0.28
Compound (SMILES): N#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1ccc(Br)cc1
InChIKey: JXYOUGHKVXLLSK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.26, ALogP 4.06, HBA 5, HBD 2, PSA 81.83, QED 0.68
Compound (SMILES): N#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1ccc(S(N)(=O)=O)cc1
InChIKey: JLROWURZPMPBKQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 395.44, ALogP 1.94, HBA 7, HBD 3, PSA 141.99, QED 0.58
Compound (SMILES): N#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1nc2ccccc2s1
InChIKey: DPZDYVYBTGSQLM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 373.44, ALogP 3.9, HBA 7, HBD 2, PSA 94.72, QED 0.55
Compound (SMILES): CC(C)(O)c1ccc(-c2nc(Nc3ccc(CCO)cc3)ncc2C#N)cc1
InChIKey: GRRZCKUZPOCEPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 374.44, ALogP 3.52, HBA 6, HBD 3, PSA 102.06, QED 0.61
Compound (SMILES): N#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1cc2ccccc2[nH]1
InChIKey: UPTXKZNTICNNEO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 355.4, ALogP 3.77, HBA 5, HBD 3, PSA 97.62, QED 0.51
Compound (SMILES): CC(C)(C)c1nc(Nc2ccc(CCO)cc2)ncc1C#N
InChIKey: ILGMWIRUMWFQBU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 296.37, ALogP 2.92, HBA 5, HBD 2, PSA 81.83, QED 0.91
Compound (SMILES): CC(C)(N)c1ccc(-c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2C#N)cc1
InChIKey: MROGTPNQSHMKIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 442.57, ALogP 3.83, HBA 7, HBD 2, PSA 100.09, QED 0.57
Compound (SMILES): CC(C)(N)c1ccc(-c2nc(Nc3cccc(CCN4CCOCC4)c3)ncc2C#N)cc1
InChIKey: GGRGTDIXAMZKGA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 442.57, ALogP 3.83, HBA 7, HBD 2, PSA 100.09, QED 0.57
Compound (SMILES): CCc1nccn1CCc1ccc(Nc2ncc(C#N)c(-c3ccc(C(C)(C)N)cc3)n2)cc1
InChIKey: MZMVWIRLRMOWQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 451.58, ALogP 4.95, HBA 7, HBD 2, PSA 105.44, QED 0.39
Compound (SMILES): CN1CCN(CCc2ccc(Nc3ncc(C#N)c(-c4ccc(C(C)(C)N)cc4)n3)cc2)CC1
InChIKey: LNPGEMWHMALOTH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 455.61, ALogP 3.74, HBA 7, HBD 2, PSA 94.1, QED 0.56
Compound (SMILES): CC(C)(N)c1ccc(-c2nc(Nc3ccc(OCCN4CCOCC4)cc3)ncc2C#N)cc1
InChIKey: XHFCQCVALWJYOX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 458.57, ALogP 3.66, HBA 8, HBD 2, PSA 109.32, QED 0.53
Compound (SMILES): CC(C)CN1C(=O)CS[C@@H]1c1cnccc1-c1ccc(C(F)(F)F)cc1
InChIKey: QWJIREGVBNKKFR-GOSISDBHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 380.44, ALogP 5, HBA 3, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): Cc1ccc(-c2ccncc2[C@H]2SCC(=O)N2CC(C)C)cc1
InChIKey: HVCMFCYIEDMYJS-LJQANCHMSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 326.47, ALogP 4.29, HBA 3, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): COc1ccc(N2Cc3ccccc3C2=O)cc1OCCN1CCCCC1
InChIKey: ZLODSUVSAVWGBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.46, ALogP 3.72, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): COc1ccc(N2Cc3c(Cl)cccc3C2=O)cc1OCCN1CCCCC1
InChIKey: YYVDDAVCQPNANZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki < 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.91, ALogP 4.37, HBA 4, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)ccc3C2=O)cc1OCCN1CCCCC1
InChIKey: WYNAMUYUMAUFBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.91, ALogP 4.37, HBA 4, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): COc1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1OCCN1CCCCC1
InChIKey: RPMSSCHTMOHRNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.91, ALogP 4.37, HBA 4, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): COc1ccc(N2Cc3cccc(Cl)c3C2=O)cc1OCCN1CCCCC1
InChIKey: PJXFMOJRGXCYJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 400.91, ALogP 4.37, HBA 4, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): COc1ccc(N2Cc3c(Cl)cccc3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: SFCUBPJDBVYXNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.93, ALogP 4.62, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)ccc3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: LLWKDZOJBDXOOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 414.93, ALogP 4.62, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): COc1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: BHWFOLYNSFBBTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.93, ALogP 4.62, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): COc1ccc(N2Cc3cccc(Cl)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: NNOWVTHMEZYXKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.93, ALogP 4.62, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): COc1ccc(N2Cc3cccc(F)c3C2=O)cc1OCCN1CCCCC1
InChIKey: HAYDFHFRRCRHBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 384.45, ALogP 3.86, HBA 4, HBD 0, PSA 42.01, QED 0.76
Compound (SMILES): COc1ccc(N2Cc3cccc(Br)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: FYGCHEKVHUZRBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 459.38, ALogP 4.73, HBA 4, HBD 0, PSA 42.01, QED 0.63
Compound (SMILES): COc1ccc(N2Cc3cccc(C(F)(F)F)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: APEDIPJHWNTQGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 448.49, ALogP 4.99, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): COc1ccc(N2Cc3cccc(C#N)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: QOLIQXGECDTQSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 405.5, ALogP 3.84, HBA 5, HBD 0, PSA 65.8, QED 0.73
Compound (SMILES): COc1ccc(N2Cc3cccc(OC)c3C2=O)cc1OCCN1CCCCC1
InChIKey: JTRMSTRJUZTMKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.49, ALogP 3.73, HBA 5, HBD 0, PSA 51.24, QED 0.71
Compound (SMILES): COc1ccc(N2C(=O)c3c(Cl)cccc3C2C)cc1OCCN1CCC(C)CC1
InChIKey: MPRNTKMGUHUBMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki < 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 428.96, ALogP 5.18, HBA 4, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): COc1ccc(N2Cc3c(F)ccc(C(F)(F)F)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: XRQFPQYRQPBQCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 466.48, ALogP 5.12, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): COc1ccc(N2Cc3c(F)c(F)cc(Cl)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: MNDDCKGNBGTVKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 450.91, ALogP 4.9, HBA 4, HBD 0, PSA 42.01, QED 0.59
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)c(Cl)cc3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: DOLGNZVJVHFJNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.38, ALogP 5.27, HBA 4, HBD 0, PSA 42.01, QED 0.6
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: AJQRQOPZYZMBLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 449.38, ALogP 5.27, HBA 4, HBD 0, PSA 42.01, QED 0.6
Compound (SMILES): COc1ccc(N2Cc3ccc(Cl)c(Cl)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: KNLMOIKUSVDDQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.38, ALogP 5.27, HBA 4, HBD 0, PSA 42.01, QED 0.6
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)c(Cl)c(C)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: OETPBSVGYRUJIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 463.41, ALogP 5.58, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)c(C)c(Cl)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: VBUNLDDXAPTFKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 463.41, ALogP 5.58, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): COc1ccc(N2Cc3cc(F)cc(C(F)(F)F)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: WGFMMFHWGQNJEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 466.48, ALogP 5.12, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): COc1ccc(N2Cc3cc(C)cc(C)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: CWYLHTHVLKCZIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.54, ALogP 4.58, HBA 4, HBD 0, PSA 42.01, QED 0.7
Compound (SMILES): COc1ccc(N2Cc3cc(C)cc(C)c3C2=N)cc1OCCN1CCC(C)CC1
InChIKey: YVRFLLKKXUHMAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki < 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.56, ALogP 4.77, HBA 4, HBD 1, PSA 48.79, QED 0.75
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCCC(C)C1
InChIKey: PDPHGOYIBMEXMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki < 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 449.38, ALogP 5.27, HBA 4, HBD 0, PSA 42.01, QED 0.6
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCCCC1C
InChIKey: SEHYKDKJFNZRFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki < 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.38, ALogP 5.42, HBA 4, HBD 0, PSA 42.01, QED 0.59
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1[C@H](C)CCC[C@@H]1C
InChIKey: CUWRBQDVHWDJCB-IYBDPMFKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 463.41, ALogP 5.8, HBA 4, HBD 0, PSA 42.01, QED 0.54
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCC(C)(C)CC1
InChIKey: ZSLPFNBEXNZBAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 463.41, ALogP 5.66, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCCCCC1
InChIKey: KXTOHQQZXQCPKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 449.38, ALogP 5.42, HBA 4, HBD 0, PSA 42.01, QED 0.59
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCOCC1
InChIKey: IMWLRARKGKMHRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki < 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.32, ALogP 3.87, HBA 5, HBD 0, PSA 51.24, QED 0.69
Compound (SMILES): O/N=C/c1ccc(-c2ccc(O)cc2)c2ccccc12
InChIKey: VYQQTWUZKPWPRL-WOJGMQOQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human ERalpha by radioligand binding assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 263.3, ALogP 4.02, HBA 3, HBD 2, PSA 52.82, QED 0.42
Compound (SMILES): O/N=C/c1ccc(-c2ccc(O)c(F)c2)c2ccccc12
InChIKey: IQSIOBJHBCJWRX-VXLYETTFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human ERalpha by radioligand binding assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 281.29, ALogP 4.16, HBA 3, HBD 2, PSA 52.82, QED 0.42
Compound (SMILES): O/N=C/c1ccc(-c2ccc(O)cc2)c2ccsc12
InChIKey: BLPILBAOBRFNLK-CXUHLZMHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human ERalpha by radioligand binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 269.32, ALogP 4.08, HBA 4, HBD 2, PSA 52.82, QED 0.42
Compound (SMILES): O/N=C/c1ccc(-c2ccc(O)cc2)c2sccc12
InChIKey: UNFQCVGQBRBWHG-CXUHLZMHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human ERalpha by radioligand binding assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 269.32, ALogP 4.08, HBA 4, HBD 2, PSA 52.82, QED 0.42
Compound (SMILES): O/N=C/c1ccc(-c2ccc(O)cc2)c2ccoc12
InChIKey: CDZGCCGCKSRJLC-CXUHLZMHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human ERalpha by radioligand binding assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 253.26, ALogP 3.61, HBA 4, HBD 2, PSA 65.96, QED 0.42
Compound (SMILES): O/N=C/c1ccc(-c2ccc(O)cc2)c2occc12
InChIKey: UJGSAOAFMWYCAT-CXUHLZMHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human ERalpha by radioligand binding assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 253.26, ALogP 3.61, HBA 4, HBD 2, PSA 65.96, QED 0.42
Compound (SMILES): O/N=C/c1cn(-c2ccc(O)cc2)c2ccccc12
InChIKey: PUZSIQXETQCQII-CXUHLZMHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human ERalpha by radioligand binding assay
Measurement: IC50 = 1905 nM (pChEMBL 5.71999979019165)
Descriptors: MW 252.27, ALogP 3.14, HBA 4, HBD 2, PSA 57.75, QED 0.42
Compound (SMILES): Cc1c(/C=N/O)c2ccccc2n1-c1ccc(O)cc1
InChIKey: PQIQARAJQAUHED-LICLKQGHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human ERalpha by radioligand binding assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 266.3, ALogP 3.45, HBA 4, HBD 2, PSA 57.75, QED 0.42
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKME-Edans substrate measured by flourimetric plate reader method
Measurement: IC50 = 11470 nM (pChEMBL 4.940000057220459)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23