lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Cl)cccc1C(=O)N(CC(C)C)[C@H]1CCNC1
InChIKey: VJADHLVJCCCGKY-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 52400 nM (pChEMBL 4.28000020980835)
Descriptors: MW 294.83, ALogP 3.11, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)CN(C(=O)c1cccc(Cl)c1F)[C@H]1CCNC1
InChIKey: UWLXWGKTAMTBSF-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.79, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1
InChIKey: UUJAMNFWDAPMSE-MFCMXAAESA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.46, ALogP 4.31, HBA 1, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(O)CC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: SCQHVECWBAHHHV-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.85, ALogP 4.38, HBA 2, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): O=C(O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: WODRVGVVTPASNM-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.88, ALogP 4.77, HBA 2, HBD 2, PSA 69.64, QED 0.78
Compound (SMILES): O=C(O)CCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: YTDWKPSJWUXUKF-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.91, ALogP 5.16, HBA 2, HBD 2, PSA 69.64, QED 0.7
Compound (SMILES): O=C(O)CCCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: CXIKGNQQHDCIPP-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.93, ALogP 5.55, HBA 2, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): CC(C)CN(C(=O)c1ccccc1C(C)C)[C@H]1CCNC1
InChIKey: WUTRVCAUFFQVGX-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 288.44, ALogP 3.27, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): N#CCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: PLHSBHYVGMRRQD-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.88, ALogP 5.21, HBA 2, HBD 1, PSA 56.13, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCO)(c2ccccc2)C1
InChIKey: RIFYAWGYIHDAHH-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.87, ALogP 4.29, HBA 2, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCCO)(c2ccccc2)C1
InChIKey: YVZSCJHEMPRIEE-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.9, ALogP 4.68, HBA 2, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): NC(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: NDVUCAXUMZGNKP-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.9, ALogP 4.17, HBA 2, HBD 2, PSA 75.43, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC2C(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIKey: MXVZQFQXUZRZIR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 502.81, ALogP 3.85, HBA 4, HBD 2, PSA 109.57, QED 0.66
Compound (SMILES): CN(C)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: SQMRZYILEJFWLA-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.94, ALogP 4.86, HBA 2, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCC2=NNNN2)(c2ccccc2)C1
InChIKey: DAHUROVPPIYTLI-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.93, ALogP 3.61, HBA 5, HBD 4, PSA 80.79, QED 0.6
Compound (SMILES): O=C(CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1)NC1=NNNN1
InChIKey: PKPQLLBQJIRCMS-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.95, ALogP 2.69, HBA 6, HBD 5, PSA 109.89, QED 0.48
Compound (SMILES): CNC(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: ANRFQNJNXPRQGM-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.92, ALogP 4.43, HBA 2, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): CCN(CC)C(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: YWSWCOZFNGPLJG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442, ALogP 5.55, HBA 2, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): O=C(CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1)N1CCOCC1
InChIKey: RPEDWPSRPWEPAU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.99, ALogP 4.54, HBA 3, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): O=C(O)CCC1(c2ccccc2C(F)(F)F)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: WAFKWVRPHCVAGK-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): O=C(O)CCC1(c2cccc(C(F)(F)F)c2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: BGFWYEFBAHLCNL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): COc1ccc(C(=O)OCCc2ccc(O)cc2)cc1
InChIKey: DSMAYKYXHOGICG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 272.3, ALogP 2.8, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): CC(N)Cc1ccc(SCc2ccccc2)cc1
InChIKey: TXLRFCSLKMDOTM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cells after 48 hrs by neutral red assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 257.4, ALogP 3.87, HBA 2, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): CC(N)Cc1ccc(SCCN(C)C)cc1
InChIKey: TWZJMUNEYGGMHD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cells after 48 hrs by neutral red assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 238.4, ALogP 2.23, HBA 3, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1
InChIKey: QPCVHQBVMYCJOM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.49, ALogP 3.99, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C(O)CCC1(c2ccc(C(F)(F)F)cc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: TVNCLEMLTQVHDY-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): O=C(O)CCC1(c2ccncc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: JIXUFNPVCLBVDU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.87, ALogP 4.17, HBA 3, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): O=C(O)CCC1(c2cccnc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: BTNSKYZYJVZFJC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.87, ALogP 4.17, HBA 3, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): O=C(O)CCC1(c2ccccn2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: IXTGDXLZCDARRX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.87, ALogP 4.17, HBA 3, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): CC(N)Cc1ccc(Sc2ccccc2)cc1
InChIKey: FPOOXERVBCKPAG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cells after 48 hrs by neutral red assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 243.38, ALogP 3.73, HBA 2, HBD 1, PSA 26.02, QED 0.89
Compound (SMILES): CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChIKey: ZKMNUMMKYBVTFN-HNNXBMFYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.41, ALogP 3.51, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cn1c(-c2nonc2N)nc2ccccc21
InChIKey: ZIHIDNWPEZFEMR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 215.22, ALogP 1.21, HBA 6, HBD 1, PSA 82.76, QED 0.66
Compound (SMILES): CC(C)n1c(-c2nonc2N)nc2ccccc21
InChIKey: OOQLAKYHQPZMKP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 243.27, ALogP 2.25, HBA 6, HBD 1, PSA 82.76, QED 0.75
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1C1CC1
InChIKey: YJNUPBNOZDKQMS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 241.25, ALogP 2, HBA 6, HBD 1, PSA 82.76, QED 0.74
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1C1CCC1
InChIKey: YOPFBPOFMONRKA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 255.28, ALogP 2.39, HBA 6, HBD 1, PSA 82.76, QED 0.76
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1C1CCCC1
InChIKey: VHQHJGLYTLVYKC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 269.31, ALogP 2.78, HBA 6, HBD 1, PSA 82.76, QED 0.77
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: DLYVTEULDNMQAR-SRNOMOOLSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 422.61, ALogP 3.54, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): O=C(O)CCC1(c2ccc(-c3ccccc3)cc2)CCCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIKey: WFKBKGKEWUKRGP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 512.53, ALogP 6.68, HBA 3, HBD 2, PSA 78.87, QED 0.37
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1C1CCCCC1
InChIKey: BCODCVMBVICQAV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 283.34, ALogP 3.17, HBA 6, HBD 1, PSA 82.76, QED 0.78
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC1CC1
InChIKey: LLDVRUBUBPSOMY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 255.28, ALogP 2.08, HBA 6, HBD 1, PSA 82.76, QED 0.77
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC1CCC1
InChIKey: AYGAZNIMFAQJIL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 269.31, ALogP 2.47, HBA 6, HBD 1, PSA 82.76, QED 0.79
Compound (SMILES): CC(C)Cn1c(-c2nonc2N)nc2ccccc21
InChIKey: NYUVVVDGKCTKKF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 257.3, ALogP 2.32, HBA 6, HBD 1, PSA 82.76, QED 0.78
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1-c1ccccc1
InChIKey: DYLCISDYRDBFBG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 277.29, ALogP 2.66, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): N#Cc1ccccc1-n1c(-c2nonc2N)nc2ccccc21
InChIKey: SJKMNGCMFFYLLG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 302.3, ALogP 2.53, HBA 7, HBD 1, PSA 106.55, QED 0.61
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: DBMJZOMNXBSRED-OQLLNIDSSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Mechanism based inhibition of human cytochrome P450 2B6
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 338.4, ALogP 5.61, HBA 4, HBD 0, PSA 52.58, QED 0.43
Compound (SMILES): N#Cc1cccc(-n2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: DYVOSGSPMIJGSF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 302.3, ALogP 2.53, HBA 7, HBD 1, PSA 106.55, QED 0.61
Compound (SMILES): N#Cc1ccc(-n2c(-c3nonc3N)nc3ccccc32)cc1
InChIKey: SGHQPTXSHFASJK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 302.3, ALogP 2.53, HBA 7, HBD 1, PSA 106.55, QED 0.61
Compound (SMILES): COc1ccccc1-n1c(-c2nonc2N)nc2ccccc21
InChIKey: MBCVVXAAKKFOLG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 307.31, ALogP 2.67, HBA 7, HBD 1, PSA 91.99, QED 0.63
Compound (SMILES): COc1ccc(-n2c(-c3nonc3N)nc3ccccc32)cc1
InChIKey: WLUGHEQVBSMPNH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 307.31, ALogP 2.67, HBA 7, HBD 1, PSA 91.99, QED 0.63
Compound (SMILES): Nc1nonc1-c1nc2cc(O)ccc2n1C1CCC1
InChIKey: WLLKDVLVMGFFIJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 271.28, ALogP 2.1, HBA 7, HBD 2, PSA 102.99, QED 0.74
Compound (SMILES): Nc1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1
InChIKey: KKSLZAWDUQRHLJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 270.3, ALogP 1.98, HBA 7, HBD 2, PSA 108.78, QED 0.69
Compound (SMILES): COc1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1
InChIKey: PEWIXJYBHWXEPB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 285.31, ALogP 2.4, HBA 7, HBD 1, PSA 91.99, QED 0.79
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1
InChIKey: BRAKSBIYJHCMPL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 313.32, ALogP 2.18, HBA 8, HBD 1, PSA 109.06, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1
InChIKey: DVZMVUPDOIJUSH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 312.33, ALogP 2.35, HBA 7, HBD 2, PSA 111.86, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1
InChIKey: WJBVKTYQLWGNGE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 269.31, ALogP 2.7, HBA 6, HBD 1, PSA 82.76, QED 0.77
Compound (SMILES): Nc1nonc1-c1nc2cc(CO)ccc2n1C1CCC1
InChIKey: WMPGRCGEFQMAES-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 285.31, ALogP 1.89, HBA 7, HBD 2, PSA 102.99, QED 0.76
Compound (SMILES): COc1ccc(C(C)=O)c(O)c1
InChIKey: UILPJVPSNHJFIK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 166.18, ALogP 1.6, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Nc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
InChIKey: TWNISLQLWKPWDI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Fluorometric Imaging Plate Reader (FLIPR) Asssay: The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique. In this assay calcium flux is triggered by receptor activation and measured through the fluorescence of an incorporated calcium-sensitive dye. The potencies shown were determined using expressed human adenosine A2B receptors in mammalian cell lines. Selectivity values were obtained by using mammalian cell lines expressing the human adenosine A1, A2A and A3 receptors.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.46, ALogP 3.57, HBA 8, HBD 2, PSA 93.79, QED 0.52
Compound (SMILES): O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)CCCC2)cc1
InChIKey: OOLQOYHCEMONID-XNTDXEJSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 566.66, ALogP 6.58, HBA 6, HBD 3, PSA 126.46, QED 0.21
Compound (SMILES): O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccccn3)n4C3CCCCC3)CCCC2)cc1
InChIKey: KLAOJPFJEJJZAC-QGOAFFKASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 577.69, ALogP 6.38, HBA 6, HBD 3, PSA 126.21, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O
InChIKey: ZWWMEDURALZMEV-NSHDSACASA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Displacement of biotinylated-VEGF-A125 from human NRP1 expressed in human DU145 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 497.58, ALogP 1, HBA 9, HBD 6, PSA 200.25, QED 0.13
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1
InChIKey: NVRXTLZYXZNATH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.37, ALogP 3.07, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: OINCRSHJNMRVSX-YRNVUSSQSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by liquid scintillation counting
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 471.54, ALogP 5.03, HBA 7, HBD 4, PSA 116.24, QED 0.17
Compound (SMILES): CCCCc1cnc(C(CCCO)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: IZKNYADXWAWXCN-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]bombesin from human bombesin BB1 receptor expressed in NFAT-CHO cells after 2 hrs by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.53, ALogP 5.22, HBA 3, HBD 3, PSA 86.21, QED 0.41
Compound (SMILES): COc1ccc2[nH]n(CC3(C)NC(=O)NC3=O)c(=O)c2c1
InChIKey: PIEMRKVLYXWKFP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 290.28, ALogP -0.06, HBA 5, HBD 3, PSA 105.22, QED 0.69
Compound (SMILES): CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: CXXVJZRGOOIVOD-SANMLTNESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Binding affinity to human CCR4 receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 555.76, ALogP 4.61, HBA 7, HBD 0, PSA 88.1, QED 0.49
Compound (SMILES): CCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: YVOORFIEOOKETM-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.28, ALogP 3.99, HBA 3, HBD 0, PSA 49.57, QED 0.86
Compound (SMILES): CCCc1cc(-c2ccccc2)nc(C#N)n1
InChIKey: IUPDRSKJKKTVKP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 223.28, ALogP 2.97, HBA 3, HBD 0, PSA 49.57, QED 0.8
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(NC(=O)C5CCC5)ccc4o3)CC2)ccc1OC
InChIKey: YTIWDXUZCLTCIF-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.59, ALogP 5.05, HBA 7, HBD 2, PSA 88.86, QED 0.44
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: YYKAPLBODOAMOB-RLRPEEDVSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei Cathepsin B-like protease after 5 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.66, ALogP 5.84, HBA 5, HBD 1, PSA 76.13, QED 0.31
Compound (SMILES): c1ccc(-c2n[nH]c(-c3ccncc3)n2)nc1
InChIKey: WOFXUCJTFGKKIF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 223.24, ALogP 1.93, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1F
InChIKey: WCUAFHYQNZBNRN-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.97, ALogP 3.74, HBA 7, HBD 2, PSA 110.69, QED 0.53
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5ccccc5)ccc4o3)CC2)ccc1OC
InChIKey: FPAJMJGGDZGJPZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 536.65, ALogP 5.11, HBA 8, HBD 2, PSA 105.93, QED 0.29
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)CC2)cc(OCC)c1-n1cccc1
InChIKey: NYMPDEKHLLUZPU-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 567.71, ALogP 4.74, HBA 9, HBD 1, PSA 102.07, QED 0.28
Compound (SMILES): Clc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
InChIKey: VVBYXJYBLBPAEN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABA-A alpha1 (unknown origin)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 292.13, ALogP 2.8, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)cc(OC2CCOCC2)c1
InChIKey: FRDOPYUUNJUZKI-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 543.69, ALogP 4.65, HBA 9, HBD 1, PSA 103.13, QED 0.39
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(C(N)=O)ccc4o3)CC2)cc(OCC)c1F
InChIKey: FABHJNZNOHUOSL-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.52, ALogP 3.94, HBA 7, HBD 2, PSA 102.85, QED 0.5
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(C(=O)O)ccc4o3)CC2)cc(OCC)c1Cl
InChIKey: DDDLCIAZEXUUFD-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.96, ALogP 5.05, HBA 7, HBD 2, PSA 97.06, QED 0.45
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccc(C(=O)O)cc4o3)CC2)ccc1Cl
InChIKey: MUGBUVZHEILUBD-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.9, ALogP 4.65, HBA 6, HBD 2, PSA 87.83, QED 0.56
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccc(C(=O)O)cc4o3)CC2)cc(OCC)c1F
InChIKey: GPUPSEARQVSUKB-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.5, ALogP 4.54, HBA 7, HBD 2, PSA 97.06, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CO
InChIKey: RFSMUFRPPYDYRD-CALCHBBNSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 465.55, ALogP 2.64, HBA 9, HBD 1, PSA 93.07, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
InChIKey: PAQGKQJWHLLQLF-OCPYPIDFSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 676.8, ALogP 5.14, HBA 11, HBD 7, PSA 203.44, QED 0.06
Compound (SMILES): N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1
InChIKey: UBVZQGOVTLIHLH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Competitive inhibition of bovine milk xanthine oxidoreductase assessed as reduction in uric acid formation by spectrophotometric assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 248.25, ALogP 1.8, HBA 5, HBD 1, PSA 91.14, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: RMBHIVQOFNFWFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 389.46, ALogP 3.68, HBA 6, HBD 2, PSA 79.38, QED 0.69
Compound (SMILES): FC(F)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIKey: AFJRYPJIKHMNGL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity to rat GABRA1,GABRB3,GABRG2 in recombinant rat GABAA subtypes expressed in HEK293 cells using [3H]flumazenil competition displacement assay (rat GABRA1) old assay type
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 352.14, ALogP 3.19, HBA 5, HBD 0, PSA 48.53, QED 0.53
Compound (SMILES): C#C[C@]1(O)CC[C@H]2C3=CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: RAIADQRFEVZUIS-GTAWCEEGSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.39, ALogP 3.53, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1
InChIKey: QCDCMDPVHPUROA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at dopamine D2 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 438.6, ALogP 4.15, HBA 4, HBD 2, PSA 78.09, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1Cl
InChIKey: CZZLANJHXIERAX-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 430.96, ALogP 3.77, HBA 4, HBD 2, PSA 78.09, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(-c2ccccc2)cc1
InChIKey: GSIRAOVJCFHRIN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 458.59, ALogP 4.48, HBA 4, HBD 2, PSA 78.09, QED 0.45
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1
InChIKey: GHHKXCCOHHVPRP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 440.57, ALogP 3.6, HBA 5, HBD 2, PSA 87.32, QED 0.59
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)ccc1OC
InChIKey: KLQBJPKPQBLAOR-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.6, ALogP 4.11, HBA 8, HBD 1, PSA 93.9, QED 0.5
Compound (SMILES): CN1CCOc2cc(S(=O)(=O)Nc3ccc4c(c3)CCN(Cc3cc[nH]n3)CC4)ccc21
InChIKey: ZYVXMBZAPDQCJH-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 453.57, ALogP 2.64, HBA 6, HBD 2, PSA 90.56, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(-c2ccccn2)s1
InChIKey: OSRBIQHRPHNLEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at 5HT6 receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 465.6, ALogP 3.93, HBA 6, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(N2CCOCC2)nc1
InChIKey: ZRAVHLYAOHIXOD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at dopamine D2 receptor
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 468.58, ALogP 2.04, HBA 7, HBD 2, PSA 103.45, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccccc2[125I])cc1
InChIKey: WGIPGQAPFNVWIX-XXFZXMJFSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from TSPO at 10 uM by scintillation counting
Measurement: Ki = 3166 nM (pChEMBL 5.5)
Descriptors: MW 527.37, ALogP 4.15, HBA 6, HBD 1, PSA 83.18, QED 0.5
Compound (SMILES): N#CCC(=O)Nc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: FGDRZTODQLVQGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 414.47, ALogP 3.58, HBA 7, HBD 2, PSA 103.17, QED 0.64
Compound (SMILES): N#CCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: RFPTXMLFYMYJSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 cytoplasmic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 414.47, ALogP 3.58, HBA 7, HBD 2, PSA 103.17, QED 0.64
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1OC
InChIKey: GWSJPOPJXLJSLF-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 495, ALogP 3.61, HBA 8, HBD 2, PSA 119.92, QED 0.49
Compound (SMILES): N#C/N=C(/NCCCCc1c[nH]cn1)NCCSc1ccccc1
InChIKey: DHHDEHNHEBYRPQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 342.47, ALogP 2.54, HBA 4, HBD 3, PSA 88.89, QED 0.21
Compound (SMILES): COC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C/C(=O)O
InChIKey: GJODSFZNKNHKML-SNAWJCMRSA-N
Target: Fatty acid-binding protein, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P12104
Assay: Displacement of radiolabeled 1-anilinonaphthalene 8-sulfonic acid from IFABP expressed in Escherichia coli BL21 (DE3) by fluorescence spectrophotometry
Measurement: Ki = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 337.38, ALogP 2.84, HBA 6, HBD 2, PSA 92.7, QED 0.65
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: ZVHNDZWQTBEVRY-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Biochemical Binding Assay: Biochemical binding assays (DiscoveRx) and in vitro enzyme inhibition assays (LanthaScreen, Life Technologies) were conducted to determine the binding affinity and inhibition activities of CYT-0387 to Type-I BMPR-kinases (ALK2, ALK3, and ALK6) were conducted. Transforming growth factor beta receptor 1 (TGFBR1, ALK5) was used as a control to determine the selectivity to Type-I BMPR-kinases.
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 414.47, ALogP 2.98, HBA 7, HBD 2, PSA 103.17, QED 0.6
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-n2cc(Cl)cn2)s1)C(=O)O
InChIKey: GRSFKJZRDUZQPW-ONUMYQOESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 after 60 mins by fluorescence plate reader
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 437.93, ALogP 3.12, HBA 6, HBD 2, PSA 101.29, QED 0.62
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-BYRRXHGESA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of full length TAK1 (unknown origin) fused with TAB1 using biotin-MKK6 as substrate by AlphaScreen assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LUJVUUWNAPIQQI-QAGGRKNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Catalytic rate constant (Ki) for time-dependent inactivation of Cytochrome P450 19A1
Measurement: Ki = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 284.4, ALogP 3.86, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OC2CCOCC2)c1
InChIKey: FDVIZOQPGHRQNB-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.57, ALogP 4.86, HBA 7, HBD 1, PSA 68.99, QED 0.52
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3ccc4[nH]ccc4c3)cc2)C1
InChIKey: HIQKQNMARNQIET-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 6.1, HBA 1, HBD 2, PSA 48.13, QED 0.41
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCc2ccc(Cl)cc2)C1
InChIKey: NGZGPRMVYQEQTB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 356.9, ALogP 4.65, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCCc2cccnc2)C1
InChIKey: ALFVRYXSTFHIKR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 3.78, HBA 2, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCc2ccc3nc[nH]c3c2)C1
InChIKey: GMTQAOXNCHJFPF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 362.48, ALogP 3.87, HBA 2, HBD 2, PSA 61.02, QED 0.74
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCc2ccc3nccnc3c2)C1
InChIKey: DFXLYUBDPQCNSA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 3.94, HBA 3, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): C[C@H]1C[C@H](C)C(=O)[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1
InChIKey: YPHMISFOHDHNIV-GAIPPQHRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1
InChIKey: UUJAMNFWDAPMSE-MFCMXAAESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 4.31, HBA 1, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(O)CC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: SCQHVECWBAHHHV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.85, ALogP 4.38, HBA 2, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): O=C(O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: WODRVGVVTPASNM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.88, ALogP 4.77, HBA 2, HBD 2, PSA 69.64, QED 0.78
Compound (SMILES): O=C(O)CCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: YTDWKPSJWUXUKF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.91, ALogP 5.16, HBA 2, HBD 2, PSA 69.64, QED 0.7
Compound (SMILES): O=C(O)CCCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: CXIKGNQQHDCIPP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.93, ALogP 5.55, HBA 2, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): N#CCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: PLHSBHYVGMRRQD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.88, ALogP 5.21, HBA 2, HBD 1, PSA 56.13, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCO)(c2ccccc2)C1
InChIKey: RIFYAWGYIHDAHH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 4.29, HBA 2, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCCO)(c2ccccc2)C1
InChIKey: YVZSCJHEMPRIEE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 372.9, ALogP 4.68, HBA 2, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): NC(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: NDVUCAXUMZGNKP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.9, ALogP 4.17, HBA 2, HBD 2, PSA 75.43, QED 0.81
Compound (SMILES): CN(C)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: SQMRZYILEJFWLA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.94, ALogP 4.86, HBA 2, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCC2=NNNN2)(c2ccccc2)C1
InChIKey: DAHUROVPPIYTLI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.93, ALogP 3.61, HBA 5, HBD 4, PSA 80.79, QED 0.6
Compound (SMILES): O=C(CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1)NC1=NNNN1
InChIKey: PKPQLLBQJIRCMS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.95, ALogP 2.69, HBA 6, HBD 5, PSA 109.89, QED 0.48
Compound (SMILES): CNC(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: ANRFQNJNXPRQGM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.92, ALogP 4.43, HBA 2, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): CCN(CC)C(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: YWSWCOZFNGPLJG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 442, ALogP 5.55, HBA 2, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): O=C(CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1)N1CCOCC1
InChIKey: RPEDWPSRPWEPAU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.99, ALogP 4.54, HBA 3, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): O=C(O)CCC1(c2ccccc2C(F)(F)F)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: WAFKWVRPHCVAGK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): O=C(O)CCC1(c2cccc(C(F)(F)F)c2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: BGFWYEFBAHLCNL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6