lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H]1c2cc(O)ccc2CC[C@@H]1c1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: UQCXBSDLQFUVAF-UHSQPCAPSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 433.55, ALogP 6.11, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): Cc1nn(C)c2c(O)nc(-c3ccc(Cl)cc3N)nc12
InChIKey: WCYQERUNPFJALR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 289.73, ALogP 2.28, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): CC(CCCN1C(=O)c2ccccc2C1=O)N1CCN(c2ncc(F)cn2)CC1
InChIKey: SSUOLEFZGDYCNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in human CYP3A4 assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 397.45, ALogP 2.2, HBA 6, HBD 0, PSA 69.64, QED 0.7
Compound (SMILES): CC(O)(CCN1C(=O)CC2(CCCC2)CC1=O)CN1CCN(c2ncccn2)CC1
InChIKey: ABCBKLYRLDCXBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in human CYP3A4 assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 415.54, ALogP 1.45, HBA 7, HBD 1, PSA 89.87, QED 0.7
Compound (SMILES): CCCCCCNC(=O)CN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIKey: ADCUKPKZQVDLCL-QHCPKHFHSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity against human follicle stimulating hormone receptor in CHO-hFSHR-luciferase assay.
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 525.65, ALogP 3.29, HBA 6, HBD 1, PSA 97.41, QED 0.4
Compound (SMILES): CCCCCCCCN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIKey: VZKJOGGFHYWYMN-DEOSSOPVSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity against human follicle stimulating hormone receptor in CHO-hFSHR-luciferase assay.
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 496.65, ALogP 4.95, HBA 5, HBD 0, PSA 68.31, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)n1ccc2ccc(N3CCN4CCCCC4C3)cc21
InChIKey: WGXKWEPWWSGXOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HEK 293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.59, ALogP 4.71, HBA 5, HBD 0, PSA 45.55, QED 0.46
Compound (SMILES): CN(C)C1C=CC2(CC1)c1ccccc1CCc1ccc(Cl)cc12
InChIKey: QPNVVIACYJVUOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The compound was tested for binding affinity against dopamine receptor D2 using raclopride as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.89, ALogP 5, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CC(Oc1ccc(O)cc1)C(=O)O
InChIKey: AQIHDXGKQHFBNW-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: In vitro inhibition against of 4-Hydroxyphenylpyruvate dioxygenase (4-HPPD) from pig liver by the enol borate method
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 182.18, ALogP 1.24, HBA 3, HBD 2, PSA 66.76, QED 0.74
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2ccc(N3CCN4CCCCC4C3)cc21
InChIKey: JKTUWUWAVCNCOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HEK 293 cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 395.53, ALogP 3.55, HBA 5, HBD 0, PSA 45.55, QED 0.68
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)n1ccc2ccc(C3CCN4CCCC4C3)cc21
InChIKey: CYKJYRMLQDBGCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HEK 293 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 430.57, ALogP 5.37, HBA 4, HBD 0, PSA 42.31, QED 0.44
Compound (SMILES): CCN(CC)CC1CCCCN1CC(=O)N1c2ccc(Cl)cc2C(=O)Nc2cccnc21
InChIKey: NQUYEGAGAHPKQI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 455.99, ALogP 4.16, HBA 5, HBD 1, PSA 68.78, QED 0.71
Compound (SMILES): COc1cc(-n2ccnc2-c2ccc(N(C)C)cc2)cc(OC)c1OC
InChIKey: CSHQIZPZRMFTEL-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Concentration needed to inhibit tubulin polymerization by 50%
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 353.42, ALogP 3.63, HBA 6, HBD 0, PSA 48.75, QED 0.68
Compound (SMILES): COC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)OC)c3)[C@@H](Cc3ccccc3)[C@@H](O)[C@@H]2CCc2ccccc2)c1
InChIKey: HJFACERSEJRFRX-AFEGWXKPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 606.72, ALogP 5.67, HBA 6, HBD 1, PSA 96.38, QED 0.22
Compound (SMILES): NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(N)=O)c3)[C@@H](Cc3ccccc3)[C@@H](O)[C@@H]2CCc2ccccc2)c1
InChIKey: KYTKGYRYFOOIRX-CPCREDONSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 576.7, ALogP 4.3, HBA 4, HBD 3, PSA 129.96, QED 0.25
Compound (SMILES): COc1ccc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCCC2CCCCN2)cc1OC
InChIKey: DGQWBICSABLXJR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 487.94, ALogP 5.1, HBA 8, HBD 2, PSA 115.98, QED 0.33
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: JXLYSJRDGCGARV-CFWMRBGOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein by Hoechst assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): N#CN/C(=N\CCNC(=O)c1c2ccccc2nc2ccccc12)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: XCPYYRGRBRZJBY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonistic activity on the isolated spontaneously beating guinea pig right atrium
Measurement: Kd = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 563.71, ALogP 4.59, HBA 6, HBD 3, PSA 114.67, QED 0.06
Compound (SMILES): N#CN/C(=N\CCCCNC(=O)c1ccc(C(=O)O)c(C2c3ccc(O)cc3OC3=CC(=O)C=CC32)c1)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: ICDBVIXDELRYJO-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonistic activity on the isolated spontaneously beating guinea pig right atrium
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 746.86, ALogP 5.23, HBA 9, HBD 5, PSA 185.61, QED 0.05
Compound (SMILES): CCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(COC)C(=O)NC)c3)cc2)N(C)C(=O)[C@@H]1C
InChIKey: QIAXSUGQLWPCBH-OUTSHDOLSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity against human follicle stimulating hormone receptor in CHO-hFSHR-luciferase assay.
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 550.74, ALogP 5.06, HBA 4, HBD 1, PSA 82.19, QED 0.26
Compound (SMILES): C=CC(C)(C)C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: NAHDBDPHVAZITF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.51, ALogP 6.62, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): O=C(Nc1cc2c(OCCC3CCCCN3)c(-c3ccc(Cl)c(Cl)c3)c(O)nc2cc1Cl)NC1CC1
InChIKey: ASEOTCOKDIUIKD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 549.89, ALogP 6.76, HBA 5, HBD 4, PSA 95.51, QED 0.26
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)n1ccc2ccc(C3=CCN4CCCC4C3)cc21
InChIKey: KXPXHDBGGBQXDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HEK 293 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 428.56, ALogP 5.28, HBA 4, HBD 0, PSA 42.31, QED 0.45
Compound (SMILES): CCc1cc(OCC(=O)N(C(C)C)C(C)C)ccc1-c1ccc(C(=O)O)cc1
InChIKey: IWNLXILDBPBXQM-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was tested for the inhibition of type 2 5-alpha-reductase of human prostates
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.49, ALogP 4.64, HBA 3, HBD 1, PSA 66.84, QED 0.72
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncc(F)cn2)CC1
InChIKey: YWAAPAJFLAZJQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in human CYP3A4 assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 403.5, ALogP 2.23, HBA 6, HBD 0, PSA 69.64, QED 0.54
Compound (SMILES): COc1cc(-n2cncc2-c2ccc3c(c2)CCN3C)cc(OC)c1OC
InChIKey: VAJLPOCMFXRWCJ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Concentration needed to inhibit tubulin polymerization by 50%
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 365.43, ALogP 3.56, HBA 6, HBD 0, PSA 48.75, QED 0.69
Compound (SMILES): COc1ccc([C@H]2CCCC[C@@H]2NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: UZGKFMZOPHQCJZ-RPBOFIJWSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 399.53, ALogP 5.67, HBA 2, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): N#CN/C(=N\CCNC(=O)c1ccc(C(=O)O)c(C2c3ccc(O)cc3OC3=CC(=O)C=CC32)c1)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: HHMJFCSGRXYVEU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonistic activity on the isolated spontaneously beating guinea pig right atrium
Measurement: Kd = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 718.81, ALogP 4.45, HBA 9, HBD 5, PSA 185.61, QED 0.06
Compound (SMILES): CC(=O)c1ccc2n(c1=O)[C@H](COC(=O)CCC(=O)NCCCOc1cccc(CN3CCCCC3)c1)Cc1c-2[nH]c2ccccc12
InChIKey: YOYZIMDAMQNHQY-MHZLTWQESA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonistic activity on the isolated spontaneously beating guinea pig right atrium
Measurement: Kd = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 638.76, ALogP 5.19, HBA 8, HBD 2, PSA 122.73, QED 0.12
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)n1ccc2ccc(N3CCN4CCCCC4C3)cc21
InChIKey: LOLNUGRRRGWLEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HEK 293 cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 445.59, ALogP 4.71, HBA 5, HBD 0, PSA 45.55, QED 0.46
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)n1ccc2ccc(N3CCN4CCCC4C3)cc21
InChIKey: XNELKPKYCQGGFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 431.56, ALogP 4.32, HBA 5, HBD 0, PSA 45.55, QED 0.48
Compound (SMILES): O=C(Nc1nnc(Sc2nc3cc(Cl)ccc3s2)s1)c1ccc(Cl)c(Cl)c1
InChIKey: UNCVJWSCVIIHAK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 473.82, ALogP 6.51, HBA 7, HBD 1, PSA 67.77, QED 0.34
Compound (SMILES): Cc1ccc(-c2c(O)nc3cc(Cl)c(NC(=O)NC4CC4)cc3c2OCCC2CCCCN2)cc1C
InChIKey: JWTNLMHCFUVQFQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 509.05, ALogP 6.07, HBA 5, HBD 4, PSA 95.51, QED 0.31
Compound (SMILES): Cc1cccc(-c2c(O)nc3cc(Cl)c(NC(=O)NC4CC4)cc3c2OCCC2CCCCN2)c1
InChIKey: MNHPUMYSSDXMMN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 495.02, ALogP 5.76, HBA 5, HBD 4, PSA 95.51, QED 0.33
Compound (SMILES): CCc1cc(-c2ccc(C(=O)O)cc2)ccc1OCC(=O)N(C(C)C)C(C)C
InChIKey: QIOYXJGQOJSECC-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was tested for the inhibition of type 2 5-alpha-reductase of human prostates
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 383.49, ALogP 4.64, HBA 3, HBD 1, PSA 66.84, QED 0.72
Compound (SMILES): O=C(N[C@@H]1c2cccc(O)c2CC[C@@H]1c1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: HHUIOKBNOWGMED-GIGWZHCTSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 433.55, ALogP 6.11, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): O=C1N(Cc2ccc3ccccc3c2)C(Cc2ccccc2)P(=O)(O)C(Cc2ccccc2)N1Cc1ccc2ccccc2c1
InChIKey: YZEPJBCNRONXEK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against HIV-1 protease
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 610.69, ALogP 8.84, HBA 2, HBD 1, PSA 60.85, QED 0.18
Compound (SMILES): O=C(Nc1cc2c(OCCC3CCCCN3)c(-c3cccc(Br)c3)c(O)nc2cc1Cl)NC1CC1
InChIKey: XHJQPYJPAAPTPG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 559.89, ALogP 6.22, HBA 5, HBD 4, PSA 95.51, QED 0.28
Compound (SMILES): CCCCCCCN(CCCCCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)Nc1ccc(F)cc1F
InChIKey: HVSPDDMQOSPCCO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes by using AIV assay.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 603.78, ALogP 9.25, HBA 5, HBD 1, PSA 71.01, QED 0.1
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H]1[C@H](Cc2ccccc2)[C@@H]1C(=O)N1CCOCC1
InChIKey: DDPPBKSFIPPHAN-XPTKUGARSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at a pH of 6.0.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 668.9, ALogP 3.36, HBA 8, HBD 4, PSA 141.09, QED 0.23
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CC[C@H]4NC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: KFZWDYQMBIYWFQ-GKHOLPFCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was tested for the inhibition of type 2 5-alpha-reductase of human prostates
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 402.62, ALogP 4.77, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): O=C1N(Cc2cccc(CO)c2)[C@@H](CCc2ccccc2)[C@H](O)[C@H](Cc2ccccc2)N1Cc1cccc(CO)c1
InChIKey: ZCQKFPOPDUPHBO-AFEGWXKPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 550.7, ALogP 5.08, HBA 4, HBD 3, PSA 84.24, QED 0.24
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3ccc4ccccc4n3)CC2)C(=O)C1
InChIKey: BMDBAQIDESDSEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory affinity constant against 5-hydroxytryptamine 1A receptor
Measurement: Ki = 10.46 nM (pChEMBL 7.980000019073486)
Descriptors: MW 408.55, ALogP 3.31, HBA 5, HBD 0, PSA 56.75, QED 0.54
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ccc3ccccc3n2)CC1
InChIKey: TWQHGBJNKVFWIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory affinity constant against 5-hydroxytryptamine 1A receptor
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 434.58, ALogP 3.85, HBA 5, HBD 0, PSA 56.75, QED 0.51
Compound (SMILES): O=C(N[C@@H]1c2ccccc2CC[C@@H]1c1ccncc1)C(c1ccccc1)c1ccccc1
InChIKey: JFXWGFRAISTHIL-IXCJQBJRSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 418.54, ALogP 5.8, HBA 2, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): O=C(N[C@@H]1c2ccccc2CC[C@@H]1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
InChIKey: ONRZAPRVGYVXOM-XRKRLSELSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 433.55, ALogP 6.11, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): CCOC(=O)COc1ccc(O)cc1
InChIKey: PBQNKBWWOXOAOE-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: In vitro inhibition against of 4-Hydroxyphenylpyruvate dioxygenase (4-HPPD) from pig liver by the enol borate method
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 196.2, ALogP 1.33, HBA 4, HBD 1, PSA 55.76, QED 0.74
Compound (SMILES): CC(C)N(C(=O)COc1ccc(-c2ccc(C(=O)O)cc2C(F)(F)F)cc1)C(C)C
InChIKey: WFBADSGNJYTGDF-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was tested for the inhibition of Steroid 5-alpha-reductase type 2 of human prostates
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 423.43, ALogP 5.09, HBA 3, HBD 1, PSA 66.84, QED 0.67
Compound (SMILES): CC(C)N(C(=O)COc1ccc(-c2ccc(C(=O)O)cc2Cl)cc1)C(C)C
InChIKey: IZXGRVJGXXJNHL-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was tested for the inhibition of Steroid 5-alpha-reductase type 2 of human prostates
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 389.88, ALogP 4.73, HBA 3, HBD 1, PSA 66.84, QED 0.74
Compound (SMILES): CC(C)N(C(=O)COc1cc(Cl)c(-c2ccc(C(=O)O)cc2)c(Cl)c1)C(C)C
InChIKey: HDTCKUBKTCKUIN-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was tested for the inhibition of Steroid 5-alpha-reductase type 2 of human prostates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.32, ALogP 5.38, HBA 3, HBD 1, PSA 66.84, QED 0.65
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](C(=O)N2CCOCC2)[C@H]1c1ccccc1
InChIKey: VODBBWOBQAWRSZ-XDLVJANESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at a pH of 6.0.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 654.87, ALogP 3.28, HBA 8, HBD 4, PSA 141.09, QED 0.25
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: MQYXUWHLBZFQQO-QGTGJCAVSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human 1 unit topoisomerase 2alpha catalytic activity assessed as relaxation of 198 ng supercoiled pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 426.73, ALogP 8.02, HBA 1, HBD 1, PSA 20.23, QED 0.42
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ncc(F)cn2)CC1
InChIKey: OCEMOHOQKHCOSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in human CYP3A4 assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 383.43, ALogP 1.81, HBA 6, HBD 0, PSA 69.64, QED 0.56
Compound (SMILES): Cc1cc(C(=O)O)cc(C)c1-c1ccc(OCC(=O)N(C(C)C)C(C)C)cc1
InChIKey: HAHRAHHSCYPVTH-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was tested for the inhibition of Steroid 5-alpha-reductase type 2 of human prostates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.49, ALogP 4.69, HBA 3, HBD 1, PSA 66.84, QED 0.75
Compound (SMILES): CC(CCCN1C(=O)CC(C)(C)CC1=O)N1CCN(c2ncc(F)cn2)CC1
InChIKey: SOXNWHSPEFIWGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in human CYP3A4 assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 391.49, ALogP 2.08, HBA 6, HBD 0, PSA 69.64, QED 0.69
Compound (SMILES): CC(C)N(C(=O)COc1c(F)cc(-c2ccc(C(=O)O)cc2)cc1[N+](=O)[O-])C(C)C
InChIKey: HQIQKGSSVPSZBL-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was tested for the inhibition of type 2 5-alpha-reductase of human prostates
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 418.42, ALogP 4.12, HBA 5, HBD 1, PSA 109.98, QED 0.51
Compound (SMILES): O=C(COc1c(F)cc(-c2ccc(C(=O)O)cc2)cc1[N+](=O)[O-])NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: OTYIPHLVBZIZBW-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was tested for the inhibition of type 2 5-alpha-reductase of human prostates
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 576.58, ALogP 6.59, HBA 5, HBD 2, PSA 118.77, QED 0.11
Compound (SMILES): COC(=O)c1ccc(CN2C(=O)N(Cc3ccc(C(=O)OC)cc3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)cc1
InChIKey: CVAYLPRLJHHRQO-CKOYEXALSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 606.72, ALogP 5.67, HBA 6, HBD 1, PSA 96.38, QED 0.22
Compound (SMILES): CCCN(CCC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: LKNIGFDMQKJKEG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 449.6, ALogP 4.29, HBA 5, HBD 1, PSA 68.78, QED 0.65
Compound (SMILES): CN(CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C1CCCCCC1
InChIKey: HFERJRPYKOQMRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 475.64, ALogP 4.82, HBA 5, HBD 1, PSA 68.78, QED 0.63
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(OC(=O)N(C)C)cc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: XEMMLUAJAPMIEH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 499.66, ALogP 6.37, HBA 4, HBD 3, PSA 77.59, QED 0.22
Compound (SMILES): CC(C)C[C@H]1[C@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@H]1C(=O)N1CCOCC1
InChIKey: KALQXTCVCGUSCK-YFYZGSBZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at a pH of 6.0.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 634.88, ALogP 3.16, HBA 8, HBD 4, PSA 141.09, QED 0.23
Compound (SMILES): CC[C@H]1[C@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@H]1C(=O)N1CCOCC1
InChIKey: MUNQGAHPVJUYDH-NHUCAYLPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at a pH of 6.0.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 606.83, ALogP 2.52, HBA 8, HBD 4, PSA 141.09, QED 0.26
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCC(O)CN1CCN(c2cnccn2)CC1
InChIKey: DPPAPOFAVBDXOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in human CYP3A4 assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.51, ALogP 1.06, HBA 7, HBD 1, PSA 89.87, QED 0.71
Compound (SMILES): CCC(Oc1ccc(Cl)cc1)C(=O)OC1CC2CCC(C1)N2C
InChIKey: WTPAXDRULIZRDJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 opioid receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 337.85, ALogP 3.67, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): CCN(CC)C(=O)/C=C(\C)c1ccc(OC(C)c2ccccc2)c(CCC(=O)O)c1
InChIKey: PIZMCCZVZJVIPB-FBMGVBCBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Leukotriene B4 receptor antagonistic activity was measured by the inhibition of LTB4 induced [Ca2+] release from human PMNs
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 409.53, ALogP 5.12, HBA 3, HBD 1, PSA 66.84, QED 0.55
Compound (SMILES): CCCCCCN(CCCCCSc1nc2cc([N+](=O)[O-])ccc2[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: HSGUKJUHGOFKLQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes by using AIV assay.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.62, ALogP 7.13, HBA 5, HBD 2, PSA 104.16, QED 0.1
Compound (SMILES): N#Cc1cccc(CN2C(=O)N(Cc3cccc(C#N)c3)[C@@H](Cc3ccccc3)[C@@H](O)[C@@H]2CCc2ccccc2)c1
InChIKey: MHLVDKMRDDJFBG-AFEGWXKPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 540.67, ALogP 5.84, HBA 4, HBD 1, PSA 91.36, QED 0.29
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)n1ccc2ccc(C3(O)CCN4CCCC4C3)cc21
InChIKey: WHASPDDANATWBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HEK 293 cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 446.57, ALogP 4.48, HBA 5, HBD 1, PSA 62.54, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: JXDNUMOTWHZSCB-XMTZKCFKSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 702.78, ALogP -1.91, HBA 10, HBD 9, PSA 277.71, QED 0.07
Compound (SMILES): CCCCCCN(CCCCCSc1nc2ccccc2[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: VDGRRIUIUOMUNP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes by using AIV assay.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 474.62, ALogP 7.22, HBA 3, HBD 2, PSA 61.02, QED 0.2
Compound (SMILES): C=C(CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3)C(=O)OC
InChIKey: QLWXIIXUBSZUOE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.49, ALogP 5.52, HBA 5, HBD 1, PSA 56.79, QED 0.54
Compound (SMILES): C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O
InChIKey: GVEZIHKRYBHEFX-NQQPLRFYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 223.27, ALogP 1.11, HBA 3, HBD 1, PSA 72.69, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2Oc2ccccc2)cc1
InChIKey: JWJWXXRHVBPMKR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 393.39, ALogP 4.96, HBA 4, HBD 0, PSA 56.26, QED 0.63
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)O[C@@H](Cc1ccccc1)C(=O)N1CCOCC1
InChIKey: YPMAUCBIHPUZLO-CPFCZLQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 532.72, ALogP 3.08, HBA 6, HBD 3, PSA 108.33, QED 0.36
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: WEJSODMUGFBSEP-HSZRJFAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.6, ALogP 2.93, HBA 4, HBD 2, PSA 84.66, QED 0.68
Compound (SMILES): C=C(C)CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: FHLKKLFFTNPJKR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 361.49, ALogP 6.37, HBA 3, HBD 1, PSA 30.49, QED 0.64
Compound (SMILES): Cc1cc(Cl)cc2c1C(=O)/C(=C1\Sc3cc(Cl)cc(C)c3C1=O)S2
InChIKey: NDDLLTAIKYHPOD-ISLYRVAYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.32, ALogP 6.1, HBA 4, HBD 0, PSA 34.14, QED 0.51
Compound (SMILES): C=C(CO)CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: NBUPNJQWXVQRCK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 377.48, ALogP 5.34, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): C/C=C/CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: BSJYFMFPTGYKFE-VOTSOKGWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 361.49, ALogP 6.37, HBA 3, HBD 1, PSA 30.49, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2OCc2ccc(Cl)cc2)cc1
InChIKey: PSDLYZMVUZFJOQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 441.86, ALogP 5.4, HBA 4, HBD 0, PSA 56.26, QED 0.53
Compound (SMILES): Cc1cc(CC(N)=O)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCCC2CCCCN2)c1
InChIKey: NKWLLRUWWYBFPT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 498.97, ALogP 4.42, HBA 7, HBD 3, PSA 140.61, QED 0.31
Compound (SMILES): CCCCCCNC(=O)CN1CC(=O)N[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIKey: IIVXQCLLWZHWQG-QFIPXVFZSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity against human follicle stimulating hormone receptor in CHO-hFSHR-luciferase assay.
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 511.62, ALogP 2.95, HBA 6, HBD 2, PSA 106.2, QED 0.4
Compound (SMILES): COc1ccc(Br)c(C(=O)Sc2nnnn2-c2cccc(Cl)c2)c1
InChIKey: LSLUZEIIRHKMBP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase (AR)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 425.7, ALogP 4.02, HBA 7, HBD 0, PSA 69.9, QED 0.59
Compound (SMILES): CCCCCCN(CCCCCSc1nc2cc(C)ccc2[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: MGTFXNUCMYHIJG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes by using AIV assay.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.65, ALogP 7.53, HBA 3, HBD 2, PSA 61.02, QED 0.19
Compound (SMILES): CCCCCCN(CCCCCSc1nc2ccc[nH]c-2n1)C(=O)NC(C)C
InChIKey: MOOWVSMZYMZMOH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes by using AIV assay.
Measurement: IC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.61, ALogP 5.17, HBA 4, HBD 2, PSA 73.91, QED 0.36
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(CC(=O)N4C(C)CCC4C)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: OFPQUYNEJTTZNE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 628.88, ALogP 6.92, HBA 4, HBD 3, PSA 94.3, QED 0.14
Compound (SMILES): CCN(CC)C(=O)Cc1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: LXGZLTJGKXGDER-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 602.85, ALogP 6.39, HBA 4, HBD 3, PSA 94.3, QED 0.14
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCCCC2CN2CCCCC2)c2ccccc21
InChIKey: CYFPJXMZQJRQQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity of compound for cardiac Muscarinic acetylcholine receptor M2 in rat using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 433.56, ALogP 3.65, HBA 5, HBD 1, PSA 68.78, QED 0.8
Compound (SMILES): COc1ccc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCCC2CCCCN2)cc1C
InChIKey: CKBXYKNVOLYXGU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.94, ALogP 5.4, HBA 7, HBD 2, PSA 106.75, QED 0.35
Compound (SMILES): O=[N+]([O-])c1cc2c(OCCC3CCCCN3)c(-c3cccc(Br)c3)c(O)nc2cc1Cl
InChIKey: UGPJZBWGCKHFDJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 506.78, ALogP 5.84, HBA 6, HBD 2, PSA 97.52, QED 0.32
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@@H]2CCCCN2)c1
InChIKey: IXZTVVBIBRTWRH-KRWDZBQOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity for Gonadotropin-releasing hormone receptor in rat pituitary membrane at 10 buserelin as radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.94, ALogP 5.7, HBA 6, HBD 2, PSA 97.52, QED 0.37
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
InChIKey: OCFMZYFQMOGYIQ-DNQXCXABSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.51, ALogP 5.37, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-RVDMUPIBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): C=CC(C)C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: ROQNRNMUXQFMDI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 361.49, ALogP 6.23, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): COc1ccc([C@H]2CCCC[C@H]2NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: UZGKFMZOPHQCJZ-JWQCQUIFSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 399.53, ALogP 5.67, HBA 2, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): Cc1cc(CC#N)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCCC2CCCCN2)c1
InChIKey: LCWYQPRMSFCGRL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 480.95, ALogP 5.45, HBA 7, HBD 2, PSA 121.31, QED 0.34
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@](O)(c1ccccc1)c1ccc(I)cc1
InChIKey: MHBGDNWDRYOZPX-QWAKEFERSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: In vitro binding affinity against bovine striatal membrane using [3H]pirenzepine
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 463.31, ALogP 3.16, HBA 4, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): CCN(CC)Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCCC2CCCCN2)c1
InChIKey: XEUJVNWKYKXWBP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 527.07, ALogP 6.23, HBA 7, HBD 2, PSA 100.76, QED 0.24
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@](O)(c1ccccc1)c1ccc(CCF)cc1
InChIKey: AXYNUUVRRMNNRY-YANBTOMASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: In vitro binding affinity against bovine striatal membrane using [3H]pirenzepine
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 383.46, ALogP 3.07, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): O=C(O)CNc1ccc(NC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIKey: VTWWMRPKCQYRCS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase (AR)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 348.29, ALogP 2.87, HBA 5, HBD 4, PSA 133.6, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cc2c(OCCC3CCCCN3)c(-c3ccsc3)c(O)nc2cc1Cl
InChIKey: ZCBBUROLDROJNR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 433.92, ALogP 5.14, HBA 7, HBD 2, PSA 97.52, QED 0.41
Compound (SMILES): N#CCCn1nnnc1CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: QHBSOTRRIAYMOD-IUCAKERBSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: In vitro inhibitory activity against human Glutamate carboxypeptidase II by using fluorescent assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 397.35, ALogP -1.41, HBA 9, HBD 5, PSA 220.42, QED 0.28
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(CC(=O)N(C)C)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: XLRMYACURZHCTL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 574.79, ALogP 5.61, HBA 4, HBD 3, PSA 94.3, QED 0.18
Compound (SMILES): CC(C)CCC(=O)CC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: VIWAGKOTPBEOOX-OXCFDMGDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against purified human renin
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 561.76, ALogP 4.3, HBA 6, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): CSc1nnc([C@@H]2C[C@@H](S)CN2S(C)(=O)=O)n1-c1ccccc1
InChIKey: ITNKSMAQODCFDC-NEPJUHHUSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 uM
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 370.52, ALogP 1.99, HBA 7, HBD 1, PSA 68.09, QED 0.66
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H]1[C@H](C(=O)N2CCOCC2)[C@H]1c1ccccc1
InChIKey: VODBBWOBQAWRSZ-BXISPNFRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at a pH of 6.0.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 654.87, ALogP 3.28, HBA 8, HBD 4, PSA 141.09, QED 0.25
Compound (SMILES): CC[C@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1C(=O)N1CCOCC1
InChIKey: MUNQGAHPVJUYDH-UMURLBKASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at a pH of 6.0.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 606.83, ALogP 2.52, HBA 8, HBD 4, PSA 141.09, QED 0.26
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H]1[C@H](C(=O)N2CCOCC2)[C@@H]1c1ccccc1
InChIKey: VODBBWOBQAWRSZ-HXZLNTDVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at a pH of 6.0.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 654.87, ALogP 3.28, HBA 8, HBD 4, PSA 141.09, QED 0.25
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCCNC(=O)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](N)Cc3c[nH]cn3)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](CO)C(=O)N2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: DGOQGSLDPQHXGU-MKSZPKPVSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: In vitro receptor binding affinity (95% CL) using rat liver plasma membrane bioassay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 3403.79
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)n1C)C(=O)Nc1ccc(F)cc1F
InChIKey: JBOMVLKBIPTCLP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 604.81, ALogP 9.8, HBA 4, HBD 1, PSA 50.16, QED 0.1
Compound (SMILES): CCCCOC(=O)N(CC(=O)NCC1CC1)Cc1ccc(-c2ccccc2CN(CCCC)C(C)=O)cc1
InChIKey: PGUFJOVRZAXXKM-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity against Follicle stimulating hormone receptor expressed in chinese hamster ovary cells(CHO)
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 521.7, ALogP 5.77, HBA 4, HBD 1, PSA 78.95, QED 0.3