lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(O)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cn1
InChIKey: DBZMCSVIITXLCC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 441.92, ALogP 5.97, HBA 6, HBD 1, PSA 72.04, QED 0.41
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-MLHJIOFPSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC2CCC2)N3C)cc1
InChIKey: LBLVIDUIWXYVNG-AITUJVMLSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 313.44, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCc1cc([C@H]2[C@@H](c3ccc(C)cc3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: JZWBQZKHNDUSFQ-XFKSJGNHSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 310.44, ALogP 4.28, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1
InChIKey: MUVQRHMVRFZUGP-IKJKNFHUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERTexpressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake after 10 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COc1ccc(-c2cc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)on2)cc1
InChIKey: MZBDCJWEXVZTQQ-AYEZKCMBSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 408.93, ALogP 5.74, HBA 4, HBD 0, PSA 38.5, QED 0.55
Compound (SMILES): Cc1cc2nc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)[nH]c2cc1C
InChIKey: ZONWPEAFLDQJPL-KKXYHZGYSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 379.94, ALogP 5.57, HBA 2, HBD 1, PSA 31.92, QED 0.63
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: VMITZEMDDZVHBZ-XNISGKROSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2
InChIKey: YBVYVIFNGYOFSX-MXYBEHONSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 293.79, ALogP 3.05, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1cc([C@H]2[C@@H](c3ccc(Cl)c(C)c3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: ZSEXNBSYJGXEIW-MGTHKWJCSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 330.86, ALogP 4.68, HBA 3, HBD 0, PSA 29.27, QED 0.8
Compound (SMILES): Cc1cc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccccc4)no2)N3C)ccc1Cl
InChIKey: QGJBJCQWBZDANK-WGWURMLHSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(Cl)c(C)c1)N2C
InChIKey: VMITZEMDDZVHBZ-UGQVUOCMSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-VIRABCJISA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1)C(=O)Nc1ccccc1
InChIKey: FTWUXYZHDFCGSV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 240.26, ALogP 2.26, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): O=C(Sc1ccccc1)C(=O)Sc1ccccc1
InChIKey: DXJDWUINGZAXHY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 274.37, ALogP 3.62, HBA 4, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C(Oc1ccccc1)C(=O)Oc1ccccc1
InChIKey: ULOZDEVJRTYKFE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 242.23, ALogP 2.2, HBA 4, HBD 0, PSA 52.6, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)C(=O)Cc1ccccc1
InChIKey: XKBQRCUXXCGCMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 2.61, HBA 2, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): O=C(C(=O)C(Br)c1ccccc1)C(Br)c1ccccc1
InChIKey: WZJCXRWEUWNMAM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 396.08, ALogP 4.4, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)C(=O)C(Br)c1ccccc1
InChIKey: KQHRIMHWYMGKFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 317.18, ALogP 3.5, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CCC(=O)C(=O)CC
InChIKey: KVFQMAZOBTXCAZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 114.14, ALogP 0.94, HBA 2, HBD 0, PSA 34.14, QED 0.51
Compound (SMILES): CCCC(=O)C(=O)CCC
InChIKey: XYZAPOXYXNIBEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 142.2, ALogP 1.72, HBA 2, HBD 0, PSA 34.14, QED 0.55
Compound (SMILES): CCCCC(=O)C(=O)CCCC
InChIKey: JWBLHPVQAOSXRF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 170.25, ALogP 2.51, HBA 2, HBD 0, PSA 34.14, QED 0.55
Compound (SMILES): CCCCCC(=O)C(=O)CCCCC
InChIKey: HGPCKXFCLDLIFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 198.31, ALogP 3.29, HBA 2, HBD 0, PSA 34.14, QED 0.42
Compound (SMILES): CCCCCCC(=O)C(=O)CCCCCC
InChIKey: ZSKKAJLPNIHYRI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 226.36, ALogP 4.07, HBA 2, HBD 0, PSA 34.14, QED 0.39
Compound (SMILES): CCCCCCCC(=O)C(=O)CCCCCCC
InChIKey: CWRWTVQQOXCDEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 254.41, ALogP 4.85, HBA 2, HBD 0, PSA 34.14, QED 0.35
Compound (SMILES): CCCCCCCCC(=O)C(=O)CCCCCCCC
InChIKey: YSDLVQIOIXINJC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.47, ALogP 5.63, HBA 2, HBD 0, PSA 34.14, QED 0.29
Compound (SMILES): CCC(=O)C(=O)c1ccccc1
InChIKey: PIRWSGXNBGFLEA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 162.19, ALogP 1.85, HBA 2, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): CCCC(=O)C(=O)c1ccccc1
InChIKey: PPUJONYIVOFJLM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 176.21, ALogP 2.24, HBA 2, HBD 0, PSA 34.14, QED 0.52
Compound (SMILES): CCCCC(=O)C(=O)c1ccccc1
InChIKey: SFNCJWNDARNDSM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 190.24, ALogP 2.63, HBA 2, HBD 0, PSA 34.14, QED 0.53
Compound (SMILES): CCCCCC(=O)C(=O)c1ccccc1
InChIKey: BEBNXVWFUWXUIB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 204.27, ALogP 3.02, HBA 2, HBD 0, PSA 34.14, QED 0.41
Compound (SMILES): CCCCCCC(=O)C(=O)c1ccccc1
InChIKey: NWTOGXOYOXREQL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 218.3, ALogP 3.41, HBA 2, HBD 0, PSA 34.14, QED 0.4
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C(N)=O)ccc2c1=O.Cl
InChIKey: CKXIKLPAAUCJFU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q3ZCJ8
Assay: Inhibition of bovine spleen cathepsin C
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.43, ALogP 2.88, HBA 4, HBD 2, PSA 91.11, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1
InChIKey: ZNZCGEXKQOUCKF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 360.42, ALogP 3.14, HBA 6, HBD 2, PSA 83.04, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: QLKAFHZJICDACE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Inhibition of human TRPV3 by fluorescent-based live-cell assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.52, ALogP 4.97, HBA 8, HBD 2, PSA 101.5, QED 0.43
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)n2)cc1
InChIKey: LWTPHINMYBPWKW-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inverse agonist activity at rat histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine induced [35S]GTPgammaS binding
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 327.43, ALogP 2.7, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cn[nH]c(=O)c2)cc1
InChIKey: DNVBBWNTRFFIHW-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inverse agonist activity at rat histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine induced [35S]GTPgammaS binding
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1.Cl
InChIKey: WJUJICMNSMPLLG-PFEQFJNWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(C3CC3c3ccccc3)C(=O)C2C1
InChIKey: TWDSYKIINURWKN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 466.54, ALogP 4.39, HBA 3, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): C[C@@]12CN(C(=O)Nc3ccnn3-c3ccccc3)CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O
InChIKey: SWQLTIWVDZKVMH-SWYRRKHMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 470.53, ALogP 3.3, HBA 5, HBD 1, PSA 90.78, QED 0.59
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: FAFWNGSTCOBJKT-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.53, ALogP 4.54, HBA 6, HBD 1, PSA 81, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: JMJJALVWBXMBRZ-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 484.55, ALogP 4.85, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2cc(Cl)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: FGWQXWPDBISCQU-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.97, ALogP 5.19, HBA 6, HBD 1, PSA 81, QED 0.39
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: IIWBXJIMFARCEB-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.52, ALogP 4.68, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: WMUFBYGHMKJROO-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 500.55, ALogP 4.55, HBA 7, HBD 1, PSA 90.23, QED 0.4
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIKey: CLCVZIUBJHRUGU-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 484.55, ALogP 4.85, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl
InChIKey: VVMZTWUJULFMLF-IBGZPJMESA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.97, ALogP 5.19, HBA 6, HBD 1, PSA 81, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(NCC(=O)O)nc(NCC(=O)O)n2)cc1
InChIKey: CVLMJECCNYASFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 397.37, ALogP -0.74, HBA 10, HBD 6, PSA 209.52, QED 0.31
Compound (SMILES): COC(=O)CNc1nc(NCC(=O)OC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: AXBFLIXVCSHIIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 425.43, ALogP -0.57, HBA 12, HBD 4, PSA 187.52, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(NCCC(=O)O)nc(NCCC(=O)O)n2)cc1
InChIKey: XJZRUGDMZXEYRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 425.43, ALogP 0.04, HBA 10, HBD 6, PSA 209.52, QED 0.28
Compound (SMILES): CC(Nc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1)C(=O)O
InChIKey: NUUXUVVOXGUCCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 372.79, ALogP 0.8, HBA 8, HBD 4, PSA 160.19, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(NC(CO)C(=O)O)n2)cc1
InChIKey: HKJIJKJMKVDJQM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 388.79, ALogP -0.23, HBA 9, HBD 5, PSA 180.42, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCCCO)n2)cc1
InChIKey: ICQYVLLDBMIBQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 372.84, ALogP 1.1, HBA 8, HBD 4, PSA 143.12, QED 0.5
Compound (SMILES): CC(C)(C)[Si](C)(C)OCCOc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: LQHCPSWRFCMOCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 460.03
Compound (SMILES): COC(=O)CNc1nc(NCC(=O)OC)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UYXJGOBLLZTYKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 439.45, ALogP -0.7, HBA 12, HBD 4, PSA 187.52, QED 0.34
Compound (SMILES): CC(Nc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(NC(C)C(=O)O)n1)C(=O)O
InChIKey: BOASOEVJTNLJFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 439.45, ALogP -0.1, HBA 10, HBD 6, PSA 209.52, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NCCC(=O)O)n2)cc1
InChIKey: KJSXWCOXLUOVPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 386.82, ALogP 0.67, HBA 8, HBD 4, PSA 160.19, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NC(Cc3ccc(O)c(O)c3)C(=O)O)n2)cc1
InChIKey: HFBINSKUIZHKGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 494.92, ALogP 1.3, HBA 10, HBD 6, PSA 200.65, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NC(Cc3ccc(O)c(O)c3)C(=O)O)n2)cc1
InChIKey: HJBWOCLFPXFIEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 508.94, ALogP 1.35, HBA 10, HBD 6, PSA 200.65, QED 0.22
Compound (SMILES): CC(Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(NC(C)C(=O)O)n1)C(=O)O
InChIKey: ZQPXYMFJNUCRPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 453.48, ALogP -0.06, HBA 10, HBD 6, PSA 209.52, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(NC(CO)C(=O)O)nc(NC(CO)C(=O)O)n2)cc1
InChIKey: VKDFALPNJNFOKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 485.48, ALogP -2.11, HBA 12, HBD 8, PSA 249.98, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)CC(CC(=O)O)(C(=O)O)O1
InChIKey: YTXSYWAKVMZICI-PVCZSOGJSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of human 20S proteasome
Measurement: IC50 = 10.64 nM (pChEMBL 7.96999979019165)
Descriptors: MW 517.13
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl
InChIKey: ZTQFWIHDGMZBBP-IBGZPJMESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 522.96, ALogP 5.33, HBA 6, HBD 1, PSA 81, QED 0.37
Compound (SMILES): CCN1c2ccccc2C[C@@H]1COc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)c(C)c1
InChIKey: VAIYPASGHXDISO-JOCHJYFZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 482.58, ALogP 5.4, HBA 5, HBD 1, PSA 71.77, QED 0.38
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2cccc3ccccc23)C1
InChIKey: JUHGVUXNNZSORA-LPHOPBHVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.4, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccc3ccccc3c2)C1
InChIKey: BIDMNSYJUSJTRE-RBUKOAKNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 265.4, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@H]2CCCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: FEYNATNTSNGKKO-DOMZBBRYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 284.23, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: FEYNATNTSNGKKO-SWLSCSKDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 284.23, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCN1C[C@H]2CCCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: KVTPLEPXMVVCIZ-CJNGLKHVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 298.26, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: KVTPLEPXMVVCIZ-XJKSGUPXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 298.26, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CN1C[C@H]2CCCC[C@@]2(c2ccc3ccccc3c2)C1
InChIKey: BIDMNSYJUSJTRE-MOPGFXCFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 265.4, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Clc1ccc([C@]23CCCC[C@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-SMDDNHRTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@@]23CCCC[C@@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-RISCZKNCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@]23CCCC[C@@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-BXUZGUMPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@]23CCC[C@H]2CNC3)cc1Cl
InChIKey: ZOSQXAHBYHMVCA-GXFFZTMASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 256.18, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@@]23CCC[C@@H]2CNC3)cc1Cl
InChIKey: ZOSQXAHBYHMVCA-MFKMUULPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 256.18, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): c1ccc2cc([C@]34CCC[C@H]3CNC4)ccc2c1
InChIKey: KZCROLYCBADBTI-DLBZAZTESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 237.35, ALogP 3.48, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): c1ccc2cc([C@@]34CCC[C@@H]3CNC4)ccc2c1
InChIKey: KZCROLYCBADBTI-SJORKVTESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 237.35, ALogP 3.48, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RCJIOMDJRBCHJE-SMDDNHRTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2ccc3ccccc3c2)C1
InChIKey: QSOVYEIFTQKDEW-ZWKOTPCHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 251.37, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C[C@H]2CCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RCJIOMDJRBCHJE-RISCZKNCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@H]2CCC[C@@]2(c2ccc3ccccc3c2)C1
InChIKey: QSOVYEIFTQKDEW-MSOLQXFVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 251.37, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C[C@H]2CCCC[C@@]2(Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: CHWUQEOFMAPDHN-CZUORRHYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 298.26, ALogP 4.66, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Clc1ccc(C[C@@]23CCCC[C@@H]2CNC3)cc1Cl
InChIKey: MEAWOAPXKTVYPU-IUODEOHRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 284.23, ALogP 4.32, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): O=C1NC(=O)c2cc(Oc3ccccc3)ccc21
InChIKey: ADMMGQSIWCCWJV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells using kynuramine substrate using Cheng and Prusoff equation by fluorescence spectroscopy
Measurement: Ki = 1073 nM (pChEMBL 5.96999979019165)
Descriptors: MW 239.23, ALogP 2.36, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C1NC(=O)c2cc(OCCc3ccccc3)ccc21
InChIKey: RSQYUPDAQKZEBV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells using kynuramine substrate using Cheng and Prusoff equation by fluorescence spectroscopy
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 267.28, ALogP 2.19, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C1NC(=O)c2cc(OCCCc3ccccc3)ccc21
InChIKey: NQNQRKGZTABJES-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells using kynuramine substrate using Cheng and Prusoff equation by fluorescence spectroscopy
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 281.31, ALogP 2.58, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): O=C1NC(=O)c2cc(OC/C=C/c3ccccc3)ccc21
InChIKey: SITDERYOLJDQJU-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells using kynuramine substrate using Cheng and Prusoff equation by fluorescence spectroscopy
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 279.3, ALogP 2.66, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C1NC(=O)c2cc(Oc3ccc4ccccc4c3)ccc21
InChIKey: LJIDRSSMLXMFEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells using kynuramine substrate using Cheng and Prusoff equation by fluorescence spectroscopy
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 289.29, ALogP 3.52, HBA 3, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): O=C1NC(=O)c2cc(OCc3ccc(Br)cc3)ccc21
InChIKey: SSWJTFOQGGAJRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells using kynuramine substrate using Cheng and Prusoff equation by fluorescence spectroscopy
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 332.15, ALogP 2.91, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C1NC(=O)c2cc(OCCc3ccc(Br)cc3)ccc21
InChIKey: FZLABZBYOPZOON-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells using kynuramine substrate using Cheng and Prusoff equation by fluorescence spectroscopy
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 346.18, ALogP 2.95, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): O=C1NC(=O)c2cc(Oc3ccc(Br)cc3)ccc21
InChIKey: KOIGZNDZLGPWOL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells using kynuramine substrate using Cheng and Prusoff equation by fluorescence spectroscopy
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 318.13, ALogP 3.13, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COc1ccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)cc1.O=C(O)C(=O)O
InChIKey: MIIWNSAITKEWFV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma-1 receptor after 90 mins by liquid scintillation counter
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 409.53, ALogP 3.56, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)cc2N1
InChIKey: IVZXOPVQHVASGJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma-1 receptor after 90 mins by liquid scintillation counter
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 428.96, ALogP 4.37, HBA 4, HBD 2, PSA 61.8, QED 0.64
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2N1
InChIKey: CTSJCHPMCFSUCT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma-1 receptor after 90 mins by liquid scintillation counter
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 434.54, ALogP 3.71, HBA 5, HBD 2, PSA 79.36, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)cc2N1
InChIKey: IGTGIWKFSOWMLW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma-1 receptor after 90 mins by liquid scintillation counter
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 468.99, ALogP 4.36, HBA 5, HBD 2, PSA 79.36, QED 0.5
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)C1=O.O=C(O)C(=O)O
InChIKey: YXMSXMWVHDQMGM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma-1 receptor after 90 mins by liquid scintillation counter
Measurement: Ki = 3087 nM (pChEMBL 5.510000228881836)
Descriptors: MW 462.59, ALogP 3.5, HBA 5, HBD 1, PSA 65.12, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1.O=C(O)C(=O)O
InChIKey: XMAQYICGLYMYIR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma-1 receptor after 90 mins by liquid scintillation counter
Measurement: Ki = 1176 nM (pChEMBL 5.929999828338623)
Descriptors: MW 409.53, ALogP 3.56, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4OCCF)CC3)cc2N1
InChIKey: YLJIJIFCXUKGQF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma-1 receptor after 90 mins by liquid scintillation counter
Measurement: Ki = 13574 nM (pChEMBL 4.869999885559082)
Descriptors: MW 441.55, ALogP 3.9, HBA 5, HBD 1, PSA 54.04, QED 0.57
Compound (SMILES): COc1ccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c(OC)c1.O=C(O)C(=O)O
InChIKey: YAMSIQVALMIIBD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma-1 receptor after 90 mins by liquid scintillation counter
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 439.56, ALogP 3.57, HBA 6, HBD 1, PSA 63.27, QED 0.6
Compound (SMILES): COc1cc(C)ccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1.O=C(O)C(=O)O
InChIKey: KQNQOTGDSHLFFV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma-1 receptor after 90 mins by liquid scintillation counter
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 423.56, ALogP 3.87, HBA 5, HBD 1, PSA 54.04, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3ccc(=O)[nH]c3c2)CC1.O=C(O)C(=O)O
InChIKey: BITBPPPUNYZRQM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma-1 receptor after 90 mins by liquid scintillation counter
Measurement: Ki = 2631 nM (pChEMBL 5.579999923706055)
Descriptors: MW 407.51, ALogP 3.52, HBA 5, HBD 1, PSA 57.8, QED 0.58
Compound (SMILES): O=C(O)C(=O)O.O=c1ccc2ccc(OCCCCN3CCN(c4ccccc4OCCF)CC3)cc2[nH]1
InChIKey: ZCBLWYILSKSBSX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma-1 receptor after 90 mins by liquid scintillation counter
Measurement: Ki = 20904 nM (pChEMBL 4.679999828338623)
Descriptors: MW 439.53, ALogP 3.86, HBA 5, HBD 1, PSA 57.8, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3c(c2)NC(=O)CC3)CC1.O=C(O)C(=O)O
InChIKey: UFGVHSPYWZFNRU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma-1 receptor after 90 mins by liquid scintillation counter
Measurement: Ki = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 395.5, ALogP 3.17, HBA 5, HBD 1, PSA 54.04, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3ccc(=O)[nH]c3c2)CC1.O=C(O)C(=O)O
InChIKey: YPWNLOVFNNBHHM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma-1 receptor after 90 mins by liquid scintillation counter
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 393.49, ALogP 3.13, HBA 5, HBD 1, PSA 57.8, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCCOc2ccc3c(c2)NC(=O)CC3)CC1.O=C(O)C(=O)O
InChIKey: BSQSMXVIPTXAJP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma-1 receptor after 90 mins by liquid scintillation counter
Measurement: Ki = 1349 nM (pChEMBL 5.869999885559082)
Descriptors: MW 423.56, ALogP 3.95, HBA 5, HBD 1, PSA 54.04, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCCOc2ccc3ccc(=O)[nH]c3c2)CC1.O=C(O)C(=O)O
InChIKey: OVVNJUUHCQQGMY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma-1 receptor after 90 mins by liquid scintillation counter
Measurement: Ki = 1614 nM (pChEMBL 5.789999961853027)
Descriptors: MW 421.54, ALogP 3.91, HBA 5, HBD 1, PSA 57.8, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(-c3cc4c(c(N)nn4C)c(=O)[nH]3)cc2)CC1
InChIKey: VLEQHZKBZRDDGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by microfluidic mobility shift assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 338.42, ALogP 1.26, HBA 6, HBD 2, PSA 83.18, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: JSDFIHRUQVWHKK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.56, ALogP 6.83, HBA 7, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2ccccc2C(F)(F)F)[C@@H](C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: IYHGEKFCMCXIEF-AIQQMPNKSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17-beta-HSD3 (unknown origin) expressed in human LNCaP cells using [14C]-4-androstene-3,17-dione as substrate assessed as reduction of [14C]-testosterone level after 1 hr by TLC method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 624.81, ALogP 6.13, HBA 5, HBD 1, PSA 77.92, QED 0.44
Compound (SMILES): Nc1c2c(=O)[nH]c(-c3ccccc3)cc2nn1-c1ccccc1
InChIKey: GDGRRDMNAXWFDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK by microfluidic mobility shift assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 302.34, ALogP 2.96, HBA 4, HBD 2, PSA 76.7, QED 0.6
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1coc2ccccc2c1=O
InChIKey: BCZWYCOIPMQUNI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 281.27, ALogP 2.75, HBA 4, HBD 2, PSA 79.54, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1coc2ccccc2c1=O
InChIKey: JNHOMPJUMGTTSC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 299.71, ALogP 3.7, HBA 3, HBD 1, PSA 59.31, QED 0.78