lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1-n1nc(C)c2c1NC(=O)[C@H](C)S[C@@H]2c1ccc(-c2ccsc2)cc1
InChIKey: NIEWBUALYBNLOU-GAJHUEQPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 445.61, ALogP 6.38, HBA 5, HBD 1, PSA 46.92, QED 0.4
Compound (SMILES): Cc1ccccc1-n1nc(C)c2c1NC(=O)[C@H](C)S[C@@H]2c1ccc(-c2cc3ccccc3o2)cc1
InChIKey: GRCFWZRCEIDIEM-UZTOHYMASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 479.61, ALogP 7.07, HBA 5, HBD 1, PSA 60.06, QED 0.3
Compound (SMILES): Cc1ccccc1-n1nc(C)c2c1NC(=O)[C@H](C)S[C@@H]2c1ccc(Oc2ccccc2)cc1
InChIKey: MPYMLMWPLLVIIO-UQBPGWFLSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 455.58, ALogP 6.44, HBA 5, HBD 1, PSA 56.15, QED 0.38
Compound (SMILES): COc1ccccc1Oc1ccc([C@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2C)cc1
InChIKey: TYCDDDVZWZABGW-AFMDSPMNSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 485.61, ALogP 6.45, HBA 6, HBD 1, PSA 65.38, QED 0.35
Compound (SMILES): COc1cccc(Oc2ccc([C@H]3S[C@@H](C)C(=O)Nc4c3c(C)nn4-c3ccccc3C)cc2)c1
InChIKey: DPHBOASTBNIHOE-AFMDSPMNSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 485.61, ALogP 6.45, HBA 6, HBD 1, PSA 65.38, QED 0.35
Compound (SMILES): COc1ccc(Oc2ccc([C@H]3S[C@@H](C)C(=O)Nc4c3c(C)nn4-c3ccccc3C)cc2)cc1
InChIKey: RRDPNBGQSPXBCV-AFMDSPMNSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 485.61, ALogP 6.45, HBA 6, HBD 1, PSA 65.38, QED 0.35
Compound (SMILES): COc1cc([C@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2C)ccc1Oc1ccccc1
InChIKey: AKYXBCRBLGHYBH-AFMDSPMNSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 485.61, ALogP 6.45, HBA 6, HBD 1, PSA 65.38, QED 0.35
Compound (SMILES): Cc1cccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@@H]3c2ccc(Oc3ccccc3)cc2)c1
InChIKey: SUEVZHXLKVXWOM-UQBPGWFLSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 455.58, ALogP 6.44, HBA 5, HBD 1, PSA 56.15, QED 0.38
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@@H]3c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: VOXKLNHEEHRVQD-UQBPGWFLSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 455.58, ALogP 6.44, HBA 5, HBD 1, PSA 56.15, QED 0.38
Compound (SMILES): CCc1ccccc1-n1nc(C)c2c1NC(=O)[C@H](C)S[C@@H]2c1ccc(Oc2ccccc2)cc1
InChIKey: ZNQLPPRBCDOYMW-AFMDSPMNSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 469.61, ALogP 6.7, HBA 5, HBD 1, PSA 56.15, QED 0.35
Compound (SMILES): CCCc1ccccc1-n1nc(C)c2c1NC(=O)[C@H](C)S[C@@H]2c1ccc(Oc2ccccc2)cc1
InChIKey: RJLHLYZVOCWLEN-CCLHPLFOSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 483.64, ALogP 7.09, HBA 5, HBD 1, PSA 56.15, QED 0.32
Compound (SMILES): Cc1nn(-c2ccccc2C(C)C)c2c1[C@@H](c1ccc(Oc3ccccc3)cc1)S[C@@H](C)C(=O)N2
InChIKey: JWFSXSDIZXCNEC-CCLHPLFOSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 483.64, ALogP 7.26, HBA 5, HBD 1, PSA 56.15, QED 0.32
Compound (SMILES): Cc1nn(-c2ccccc2C(F)(F)F)c2c1C(c1ccc(Oc3ccccc3)cc1)SC(C)C(=O)N2
InChIKey: YMWPHZKYQAKSLQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 509.55, ALogP 7.16, HBA 5, HBD 1, PSA 56.15, QED 0.32
Compound (SMILES): Cc1nn(-c2ccccc2F)c2c1C(c1ccc(Oc3ccccc3)cc1)SC(C)C(=O)N2
InChIKey: OCGGGFRFCWJWPF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 459.55, ALogP 6.28, HBA 5, HBD 1, PSA 56.15, QED 0.39
Compound (SMILES): Cc1nn(-c2ccccc2Cl)c2c1C(c1ccc(Oc3ccccc3)cc1)SC(C)C(=O)N2
InChIKey: QVLXXSOVWCPYRL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 476, ALogP 6.79, HBA 5, HBD 1, PSA 56.15, QED 0.35
Compound (SMILES): Cc1nn(-c2ccccc2Br)c2c1C(c1ccc(Oc3ccccc3)cc1)SC(C)C(=O)N2
InChIKey: RUOLPVMPSXFLJG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 520.45, ALogP 6.9, HBA 5, HBD 1, PSA 56.15, QED 0.32
Compound (SMILES): Cc1nn(-c2ccccc2I)c2c1C(c1ccc(Oc3ccccc3)cc1)SC(C)C(=O)N2
InChIKey: QNISJOBQLWCOMX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 567.45, ALogP 6.74, HBA 5, HBD 1, PSA 56.15, QED 0.28
Compound (SMILES): COc1ccccc1-n1nc(C)c2c1NC(=O)[C@H](C)S[C@@H]2c1ccc(Oc2ccccc2)cc1
InChIKey: MDDZRKALFZDQMO-AVRWGWEMSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 471.58, ALogP 6.14, HBA 6, HBD 1, PSA 65.38, QED 0.38
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1OC
InChIKey: DJKQOEXUDHHMJK-LICLKQGHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.33, ALogP 3.03, HBA 5, HBD 2, PSA 71.53, QED 0.56
Compound (SMILES): O=c1sn(-c2ccc(Cl)c(Cl)c2)c(=O)n1Cc1ccccc1
InChIKey: IZKCQXJLQBPUNV-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 88.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 353.23, ALogP 3.42, HBA 5, HBD 0, PSA 44, QED 0.72
Compound (SMILES): O=c1sn(-c2cccc(C(F)(F)F)c2)c(=O)n1Cc1ccccc1
InChIKey: CXGIIFFBMVURCH-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 352.34, ALogP 3.13, HBA 5, HBD 0, PSA 44, QED 0.73
Compound (SMILES): Cc1cccc(-n2sc(=O)n(Cc3ccccc3)c2=O)c1
InChIKey: JEMSHKRHHJXNHI-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 298.37, ALogP 2.42, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): O=c1sn(-c2cccc(Cl)c2)c(=O)n1Cc1ccccc1
InChIKey: IFFKJGLKNINIKU-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 318.79, ALogP 2.76, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): Cc1ccc(Cn2sc(=O)n(Cc3ccccc3)c2=O)cc1
InChIKey: RNUOODCFIXBGHO-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 312.39, ALogP 2.48, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc(=O)n(Cc3ccc(Cl)cc3)c2=O)cc1
InChIKey: JVNMXRKCKDZMAA-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 332.81, ALogP 3.07, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): Cc1ccc(Cn2c(=O)sn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: MZCDQEVWVHEYEQ-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 312.39, ALogP 2.73, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): Cc1ccc(-n2sc(=O)n(Cc3cccc(Cl)c3)c2=O)cc1
InChIKey: CATUBTPCKVYYOC-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 332.81, ALogP 3.07, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc(=O)n(Cc3cccc(C)c3)c2=O)cc1
InChIKey: BJERQIKZLIQVSI-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 312.39, ALogP 2.73, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): COc1ccc(Cn2c(=O)sn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: DQYLKVUNIFKTHY-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 328.39, ALogP 2.43, HBA 6, HBD 0, PSA 53.23, QED 0.74
Compound (SMILES): Cc1ccc(-n2sc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)cc1
InChIKey: QZBXDJFRINFQCJ-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 367.26, ALogP 3.72, HBA 5, HBD 0, PSA 44, QED 0.71
Compound (SMILES): CCCCn1sc(=O)n(Cc2ccc(F)cc2)c1=O
InChIKey: VHXBVJMLANNYMC-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 282.34, ALogP 2.06, HBA 5, HBD 0, PSA 44, QED 0.84
Compound (SMILES): CCn1sc(=O)n(Cc2ccc(F)cc2)c1=O
InChIKey: CKEHQTNPVODVAK-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 254.29, ALogP 1.28, HBA 5, HBD 0, PSA 44, QED 0.83
Compound (SMILES): Cc1ccc(-n2sc(=O)n(C)c2=O)cc1
InChIKey: SRQDFJWUQYCRNM-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 222.27, ALogP 0.91, HBA 5, HBD 0, PSA 44, QED 0.72
Compound (SMILES): CCn1sc(=O)n(C)c1=O
InChIKey: SGOLRZJAANHLDV-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 160.2, ALogP -0.37, HBA 5, HBD 0, PSA 44, QED 0.56
Compound (SMILES): CCCCn1sc(=O)n(C)c1=O
InChIKey: APMGNFNFIZKFSR-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 188.25, ALogP 0.41, HBA 5, HBD 0, PSA 44, QED 0.69
Compound (SMILES): Cn1c(=O)sn(C(C)(C)C)c1=O
InChIKey: WLDZWLWKJWILBS-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 188.25, ALogP 0.36, HBA 5, HBD 0, PSA 44, QED 0.59
Compound (SMILES): CCCCn1c(=O)sn(-c2ccc(C)cc2)c1=O
InChIKey: YIFYVSULKGSGIO-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 264.35, ALogP 2.17, HBA 5, HBD 0, PSA 44, QED 0.85
Compound (SMILES): CCCCn1sc(=O)n(CCCC)c1=O
InChIKey: WXPYTMMRDMUNOR-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 230.33, ALogP 1.67, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): CCCCn1c(=O)sn(C(C)(C)C)c1=O
InChIKey: NVTGXGCGDVZYQV-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 230.33, ALogP 1.63, HBA 5, HBD 0, PSA 44, QED 0.79
Compound (SMILES): Cc1ccc(-n2sc(=O)n(CC(C)C)c2=O)cc1
InChIKey: IACMHIFUPUNCFT-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 264.35, ALogP 2.03, HBA 5, HBD 0, PSA 44, QED 0.85
Compound (SMILES): CCn1sc(=O)n(CC(C)C)c1=O
InChIKey: VZDGBSZWEXTQQP-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 202.28, ALogP 0.75, HBA 5, HBD 0, PSA 44, QED 0.73
Compound (SMILES): CCCCn1sc(=O)n(CC(C)C)c1=O
InChIKey: COMZYCZSGCIUBD-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 230.33, ALogP 1.53, HBA 5, HBD 0, PSA 44, QED 0.77
Compound (SMILES): CC(C)Cn1c(=O)sn(C(C)(C)C)c1=O
InChIKey: AFLCISHGCXVRNT-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 230.33, ALogP 1.48, HBA 5, HBD 0, PSA 44, QED 0.77
Compound (SMILES): CCn1sc(=O)n(CCOC)c1=O
InChIKey: NCTIMJFWDQCLDW-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 204.25, ALogP -0.26, HBA 6, HBD 0, PSA 53.23, QED 0.68
Compound (SMILES): Cc1ccc(CN2C(=O)CN(c3ccc(C)cc3)C2=O)cc1
InChIKey: YBVROEKWFAYNLQ-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 3.27, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): Cc1ccc(C2=CC(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: PLQCDKKQKRJJDK-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 93300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 277.32, ALogP 2.95, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): CC(C)CC(=O)Nc1nc2c(s1)CCc1ccccc1-2
InChIKey: ROOMMHAQFAZCIK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.4, ALogP 3.89, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CN(C)c1ccc(-n2nc3ccc4ccccc4c3n2)cc1
InChIKey: VXDNVNHMIAUYEK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 288.35, ALogP 3.64, HBA 4, HBD 0, PSA 33.95, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3cc(C)ccc3o2)cc1OC
InChIKey: DTKPVIWYVFLICC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 269.3, ALogP 3.82, HBA 4, HBD 0, PSA 44.49, QED 0.72
Compound (SMILES): COc1ccc(-c2nc3cc(C)ccc3[nH]2)cc1OC
InChIKey: BYOSHWCTEYOKIZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 268.32, ALogP 3.56, HBA 3, HBD 1, PSA 47.14, QED 0.79
Compound (SMILES): Cn1nnc2cc(NC(=O)NCCC3=CCCCC3)ccc21
InChIKey: ZKBAAVYCTVQOHT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase using (3-Phenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphthalen-2-yl)-methyl ester) as substrate incubated for 15 mins prior to substrate addition measured every min for 15 mins by fluorometry
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 299.38, ALogP 2.98, HBA 4, HBD 2, PSA 71.84, QED 0.85
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(C)cc2)cc1OC
InChIKey: ZJLSBQBOSJOGPH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase using (3-Phenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphthalen-2-yl)-methyl ester) as substrate incubated for 15 mins prior to substrate addition measured every min for 15 mins by fluorometry
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 285.34, ALogP 3.19, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CC(=O)NCCc1ccc(O)c(-c2c(O)c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(=O)O)c2C(=O)O)C3=O)c1
InChIKey: IHLWXZNPOVMUFQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 receptor in human HT-29 cells after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 537.43, ALogP 1.73, HBA 10, HBD 8, PSA 238.99, QED 0.13
Compound (SMILES): Cn1nc2nc3c(c(N)c2c1C#N)CCCC3
InChIKey: NBUJCQAOSFFRTN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 10 mins measured after 15 mins by Ellman's method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 227.27, ALogP 1.3, HBA 5, HBD 1, PSA 80.52, QED 0.74
Compound (SMILES): Cn1nc(C#N)c2c(N)c3c(nc21)CCCC3
InChIKey: CGKXGJMAXAJZKA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 10 mins measured after 15 mins by Ellman's method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 227.27, ALogP 1.3, HBA 5, HBD 1, PSA 80.52, QED 0.74
Compound (SMILES): Cn1nc2nc3c(c(N)c2c1C(N)=O)CCCC3
InChIKey: ASCKNMABNCOUMH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 10 mins measured after 15 mins by Ellman's method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 245.29, ALogP 0.53, HBA 5, HBD 2, PSA 99.82, QED 0.76
Compound (SMILES): Cn1nc(C(N)=O)c2c(NCCCCCCOc3ccccc3)c3c(nc21)CCCC3
InChIKey: RUJVXQCLRQRNOX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 10 mins measured after 15 mins by Ellman's method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 421.55, ALogP 4, HBA 6, HBD 2, PSA 95.06, QED 0.48
Compound (SMILES): CC(=O)Nc1nn(C)c2nc3nc4c(c(N)c3cc12)CCCC4
InChIKey: HAYPUYGNEIACAV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 10 mins measured after 15 mins by Ellman's method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 310.36, ALogP 1.94, HBA 6, HBD 2, PSA 98.72, QED 0.72
Compound (SMILES): CC(=O)Nc1nn(C)c2nc3nc4c(c(N)c3c(-c3ccccc3)c12)CCCC4
InChIKey: PZSHLPQCHOCYHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 10 mins measured after 15 mins by Ellman's method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 386.46, ALogP 3.6, HBA 6, HBD 2, PSA 98.72, QED 0.55
Compound (SMILES): Clc1ccc2c(NCCCNCc3ccc(-c4ccc(-c5ccc(CNCCCNc6ccnc7cc(Cl)ccc67)cc5)s4)cc3)ccnc2c1.O=C(O)C(F)(F)F
InChIKey: NTNUMKJEKPDPCH-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 731.8, ALogP 10.67, HBA 7, HBD 4, PSA 73.9, QED 0.07
Compound (SMILES): Clc1ccc2c(NCCCCNCc3ccc(-c4ccc(-c5ccc(CNCCCCNc6ccnc7cc(Cl)ccc67)cc5)s4)cc3)ccnc2c1.O=C(O)C(F)(F)F
InChIKey: ONHNPOAEQQDPEP-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis
Measurement: Ki = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 759.85, ALogP 11.45, HBA 7, HBD 4, PSA 73.9, QED 0.07
Compound (SMILES): Clc1ccc2c(NCCCCCNCc3ccc(-c4ccc(-c5ccc(CNCCCCCNc6ccnc7cc(Cl)ccc67)cc5)s4)cc3)ccnc2c1.O=C(O)C(F)(F)F
InChIKey: ZQTWXIBHRDLZTH-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis
Measurement: Ki = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 787.9, ALogP 12.23, HBA 7, HBD 4, PSA 73.9, QED 0.06
Compound (SMILES): O=C(NCCCNc1ccnc2cc(Cl)ccc12)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NCCCNc4ccnc5cc(Cl)ccc45)cc(C4=NCCN4)c3)cc2)cc(C2=NCCN2)c1
InChIKey: GTUMZPVIBXAXSE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 975.94, ALogP 7.76, HBA 12, HBD 8, PSA 215.02, QED 0.04
Compound (SMILES): Clc1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)cc1
InChIKey: KLXKCCCIYMYATJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 371.94, ALogP 4.7, HBA 4, HBD 0, PSA 19.37, QED 0.65
Compound (SMILES): Clc1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)cc1
InChIKey: SCUPEGWTGGLXHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 385.96, ALogP 5.09, HBA 4, HBD 0, PSA 19.37, QED 0.55
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2nc3ccccc3s2)CC1
InChIKey: CZOXEMUHIJZXSF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 400.98, ALogP 5.26, HBA 4, HBD 1, PSA 36.36, QED 0.57
Compound (SMILES): Cc1sc2c(C)c(C(=O)O)sc2c1Br
InChIKey: TYOQAEKLFBRHNI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 291.19, ALogP 4.04, HBA 3, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): Cc1c(C(=O)O)sc2c(Br)c(Br)sc12
InChIKey: ZMSQXGXARJMLEI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 356.06, ALogP 4.49, HBA 3, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): O=C(O)c1sc2c(Br)c(Br)sc2c1C(F)(F)F
InChIKey: YOUZNJOVMICQRC-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 410.03, ALogP 5.2, HBA 3, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(O)c1sc2c(Br)c(Br)sc2c1O
InChIKey: CCFHQQFXVCRZQD-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 358.03, ALogP 3.89, HBA 4, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): O=C(O)c1sc2ccsc2c1O
InChIKey: WBPHJEFWJSDLNH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 200.24, ALogP 2.37, HBA 4, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): O=C(O)c1sc2c(Br)csc2c1Cl
InChIKey: VQALBFAWFNPYAK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 297.58, ALogP 4.08, HBA 3, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): O=C(O)c1sc2c(Br)csc2c1C1CC1
InChIKey: JIEVLWMJTLVNMR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 303.2, ALogP 4.3, HBA 3, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): C#Cc1csc2c(C)c(C(=O)O)sc12
InChIKey: HJKVOFGWCNNLEW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 222.29, ALogP 2.95, HBA 3, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): Cc1c(C(=O)O)sc2c(C3CC3)csc12
InChIKey: QQIFSDPSOLEYPN-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 238.33, ALogP 3.85, HBA 3, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): Cc1c(C(=O)O)sc2c(-c3cccnc3)csc12
InChIKey: RROOTAXVHNZLAY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 275.35, ALogP 4.03, HBA 4, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): Cc1c(C(=O)O)sc2c(-c3ccsc3)csc12
InChIKey: ZNKZRVBUGFAHCG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 280.39, ALogP 4.7, HBA 4, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1c(C(=O)O)sc2c(-c3cn[nH]c3)csc12
InChIKey: MDJAUISDURHTDB-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 264.33, ALogP 3.36, HBA 4, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): Cc1c(C(=O)O)[nH]c2c(Br)csc12
InChIKey: AIKGKRKSYRMDMT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 260.11, ALogP 3, HBA 2, HBD 2, PSA 53.09, QED 0.83
Compound (SMILES): Cc1c(C(=O)O)[nH]c2c(-c3cccnc3)csc12
InChIKey: ZESRMEYJKLCOJM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 258.3, ALogP 3.3, HBA 3, HBD 2, PSA 65.98, QED 0.74
Compound (SMILES): Cc1c(C(=O)O)[nH]c2c(C3CC3)csc12
InChIKey: FMVDSUJWEDWDQD-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 221.28, ALogP 3.11, HBA 2, HBD 2, PSA 53.09, QED 0.82
Compound (SMILES): Cc1c(C(=O)O)n(C)c2c(Br)csc12
InChIKey: DYAZHSFEBDLHMN-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 274.14, ALogP 3.01, HBA 3, HBD 1, PSA 42.23, QED 0.87
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O
InChIKey: MHKIYMMTEMNCFE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta incubated for 30 mins by Kinase Glo luminescent kinase assay
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 429.56, ALogP 4.41, HBA 5, HBD 3, PSA 100.43, QED 0.34
Compound (SMILES): COc1ccc(C2NC(NCc3ccccc3)SC2c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: CHPZLYNWDORWQT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.6, ALogP 3.67, HBA 6, HBD 3, PSA 93.45, QED 0.48
Compound (SMILES): N#CCNC(=O)C1CCCCC1CSc1cccc(Cl)c1
InChIKey: TYFZAFFOCPEUIC-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 322.86, ALogP 3.88, HBA 3, HBD 1, PSA 52.89, QED 0.66
Compound (SMILES): N#CCNC(=O)C1CCCCC1CSc1ccccc1
InChIKey: BFAFBMJYAAHSML-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 288.42, ALogP 3.22, HBA 3, HBD 1, PSA 52.89, QED 0.67
Compound (SMILES): COc1ccc([C@H](C(=O)N(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cn1
InChIKey: HDAQUFYTWPIMOR-GMKZXUHWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 478.59, ALogP 2.38, HBA 5, HBD 1, PSA 91.84, QED 0.66
Compound (SMILES): COc1ccc([C@H](C(=O)N2CCOCC2)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cn1
InChIKey: WIPNLHFZEWVSSF-LGPLSSKUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 520.63, ALogP 2.15, HBA 6, HBD 1, PSA 101.07, QED 0.6
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(O)nc1
InChIKey: WRALQSSMBUKEHH-YMPZKCBVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 464.57, ALogP 2.07, HBA 5, HBD 2, PSA 102.84, QED 0.68
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(N(C)C)nc1
InChIKey: HZDUILTYFLOSMA-QLBJFCOMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 491.64, ALogP 2.43, HBA 5, HBD 1, PSA 85.85, QED 0.64
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(N(C)C)nc1
InChIKey: GLLFLXUHXBXONQ-ZRJLEYOISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 533.67, ALogP 2.2, HBA 6, HBD 1, PSA 95.08, QED 0.59
Compound (SMILES): Cc1ccc([C@H](C(=O)N(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cn1
InChIKey: BAQGLPQNBUWWSQ-WXFUMESZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 462.59, ALogP 2.68, HBA 4, HBD 1, PSA 82.61, QED 0.72
Compound (SMILES): Cc1ccc([C@H](C(=O)N2CCOCC2)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cn1
InChIKey: OQLFMEJMHVVIDH-TWJOJJKGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 504.63, ALogP 2.45, HBA 5, HBD 1, PSA 91.84, QED 0.65
Compound (SMILES): Cc1ccc([C@H](C(=O)N2CCCC2)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cn1
InChIKey: HUOBIPNKELQTCX-TWJOJJKGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 488.63, ALogP 3.21, HBA 4, HBD 1, PSA 82.61, QED 0.68
Compound (SMILES): Cc1ccc([C@H](C(=O)N(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC2CC2)cn1
InChIKey: DBTJHZZLWANXGV-WXFUMESZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 460.58, ALogP 2.43, HBA 4, HBD 1, PSA 82.61, QED 0.72
Compound (SMILES): Cc1ccc([C@H](C(=O)N2CCOCC2)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC2CC2)cn1
InChIKey: HLISCPHWBVENGN-TWJOJJKGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 502.62, ALogP 2.2, HBA 5, HBD 1, PSA 91.84, QED 0.65
Compound (SMILES): Cc1ccc([C@H](C(=O)N(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)(C)C)cn1
InChIKey: OTJFIQFXAYGGLX-WXFUMESZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 476.62, ALogP 3.07, HBA 4, HBD 1, PSA 82.61, QED 0.72
Compound (SMILES): Cc1ccc([C@H](C(=O)N2CCOCC2)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)(C)C)cn1
InChIKey: BLQNXCRIQMYHRI-TWJOJJKGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 518.66, ALogP 2.84, HBA 5, HBD 1, PSA 91.84, QED 0.66
Compound (SMILES): CC[C@@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(C)nc1
InChIKey: SEIOOUSSRQKIBP-JUJUEEDWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 462.59, ALogP 2.68, HBA 4, HBD 1, PSA 82.61, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(C)nc1
InChIKey: SEIOOUSSRQKIBP-FDUHJNRSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 462.59, ALogP 2.68, HBA 4, HBD 1, PSA 82.61, QED 0.72
Compound (SMILES): CC[C@@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1
InChIKey: CBNDBZZUQVJBGD-WFQWJIHPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 504.63, ALogP 2.45, HBA 5, HBD 1, PSA 91.84, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1
InChIKey: CBNDBZZUQVJBGD-MZNDLHKKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 504.63, ALogP 2.45, HBA 5, HBD 1, PSA 91.84, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(C)[n+]([O-])c1
InChIKey: YZLJNLRFYIGOKW-FDUHJNRSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 478.59, ALogP 1.91, HBA 4, HBD 1, PSA 96.66, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
InChIKey: ZTZDBBLXAQRDRC-FDUHJNRSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 462.59, ALogP 2.64, HBA 4, HBD 2, PSA 91.4, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1cc(C)cnc1C
InChIKey: MSRDTQKWXIVGNV-GXIQQZJTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 476.62, ALogP 2.98, HBA 4, HBD 1, PSA 82.61, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1cc(C)cnc1C
InChIKey: WKFMSNYXQLFFSK-QSFFNLKPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 518.66, ALogP 2.76, HBA 5, HBD 1, PSA 91.84, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cnc(C)cc1C
InChIKey: VSVGMFQLOUTETG-FIICIXNYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 462.59, ALogP 2.64, HBA 4, HBD 2, PSA 91.4, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1cnc(C)cc1C
InChIKey: UURRLNZLVUAMAL-QKEQKLBSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 476.62, ALogP 2.98, HBA 4, HBD 1, PSA 82.61, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1cnc(C)cc1C
InChIKey: XHTCCUKMYSWDIM-QUZACWSFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 518.66, ALogP 2.76, HBA 5, HBD 1, PSA 91.84, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1ccc(C)nc1C
InChIKey: FJIUVOVNAOXCCJ-FIICIXNYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 462.59, ALogP 2.64, HBA 4, HBD 2, PSA 91.4, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(C)nc1C
InChIKey: CEGJBJAALZUUPN-QKEQKLBSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 476.62, ALogP 2.98, HBA 4, HBD 1, PSA 82.61, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C
InChIKey: UWHCWRQFNKUYCG-QUZACWSFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.66, ALogP 2.76, HBA 5, HBD 1, PSA 91.84, QED 0.64
Compound (SMILES): CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1ccc(C)nc1
InChIKey: ZSJGLLQICNCHAD-WXFUMESZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 462.59, ALogP 2.72, HBA 4, HBD 2, PSA 91.4, QED 0.66
Compound (SMILES): CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(C)nc1
InChIKey: XKCMGPLPFASKSG-UBFVSLLYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 476.62, ALogP 3.07, HBA 4, HBD 1, PSA 82.61, QED 0.67
Compound (SMILES): CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1
InChIKey: UHPWFRMUFWGRMO-ZONZVBGPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 518.66, ALogP 2.84, HBA 5, HBD 1, PSA 91.84, QED 0.61
Compound (SMILES): CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1ccc(C)nc1C
InChIKey: IYUYMPNRXMCFRA-UBFVSLLYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 476.62, ALogP 3.03, HBA 4, HBD 2, PSA 91.4, QED 0.64