lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H]1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)NCCNCC(N)=O)C1
InChIKey: OIUDTQFPVHQGHZ-FIBWVYCGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-substance P binding to human neurokinin-1 (hNK-1) receptor in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 606.81, ALogP 4.43, HBA 5, HBD 3, PSA 128.08, QED 0.23
Compound (SMILES): CCS(=O)(=O)CCC(=O)CNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: SJMOKSRKLBDNJV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: PGE-2 (EP1 subtype) antagonistic activity as PGE2-stimulated guinea pig ileum muscle strip assay
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.92, ALogP 3.56, HBA 5, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): CC1CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIKey: ZUBDLZIJXZLHIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase activity
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 234.3, ALogP 2.83, HBA 3, HBD 0, PSA 46.38, QED 0.6
Compound (SMILES): CCCCc1nnc(NCc2ccc(OC)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YAWGKNOLTSAIMD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 494.6, ALogP 5.14, HBA 8, HBD 2, PSA 106.43, QED 0.26
Compound (SMILES): CCCCc1nnc([S+]([O-])Cc2ccc(OC)cc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: CWLZQZOUZMNJSO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 546.65, ALogP 4.94, HBA 7, HBD 2, PSA 129.4, QED 0.24
Compound (SMILES): CCCCc1nn2c(C)c(-c3ccccc3)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VGSGKGCKKLDMEJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 488.6, ALogP 5.74, HBA 7, HBD 1, PSA 89.58, QED 0.29
Compound (SMILES): NC(=O)CCc1c(SSc2[nH]c3ccccc3c2CCC(N)=O)[nH]c2ccccc12
InChIKey: HMHMZJJRNBZGQN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.58, ALogP 4.28, HBA 4, HBD 4, PSA 117.76, QED 0.29
Compound (SMILES): CCCN(Cc1csc(C(C)C)n1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChIKey: WDDXAKUUBDSXBK-MHDHXZMLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 706.94, ALogP 5.66, HBA 9, HBD 4, PSA 145.78, QED 0.1
Compound (SMILES): CC(C)c1nc(CN(C(=O)NCCC(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C2CC2)cs1
InChIKey: YTCGURPWIKMIFU-RMFXYIPJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 718.95, ALogP 5.8, HBA 9, HBD 4, PSA 145.78, QED 0.1
Compound (SMILES): CCCCc1nn2cc(-c3ccccc3)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MDSODQNVOKNRNH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 474.57, ALogP 5.44, HBA 7, HBD 1, PSA 89.58, QED 0.32
Compound (SMILES): CCCCc1nnc(SCc2ccccc2CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UZSYRMIOPIDJBT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 511.66, ALogP 5.3, HBA 8, HBD 2, PSA 105.4, QED 0.23
Compound (SMILES): CC1CCN(CC2CCCCC2)CC1
InChIKey: BKRYAPWEMVBTBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase activity
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 195.35, ALogP 3.3, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CN1CCC(CCC2C(=O)Nc3ccccc3C2=O)CC1
InChIKey: XGOMQTZAPRJNJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase activity
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 286.37, ALogP 2.56, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Cc1ccccc1SC(=O)c1cccc(C=O)n1
InChIKey: ZGECIVBSEKGROL-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.31, ALogP 3.14, HBA 4, HBD 0, PSA 47.03, QED 0.63
Compound (SMILES): Nc1nc(O)c2c(n1)NCC1CCN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC21
InChIKey: MUNDNNLSVBKBJD-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Compound was evaluated for the ability to inhibit Glycinamide ribonucleotide formyltransferase from Manca cells.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.49, ALogP 0.85, HBA 9, HBD 6, PSA 191, QED 0.34
Compound (SMILES): O=C(CCSCc1ccco1)CNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: BXKXJRGNUMGJOD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: PGE-2 (EP1 subtype) antagonistic activity as PGE2-stimulated guinea pig ileum muscle strip assay
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 456.95, ALogP 5.65, HBA 5, HBD 1, PSA 71.78, QED 0.47
Compound (SMILES): Cc1ccc(SC(=O)c2cccc(C=O)n2)cc1
InChIKey: KHNPKRFNRMSNSF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.31, ALogP 3.14, HBA 4, HBD 0, PSA 47.03, QED 0.63
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2cccc(Cl)c2)[C@H](C(=O)NCCCN(CC)CC)C1
InChIKey: XRSLJIPNGLZJND-XIFFEERXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-substance P binding to human neurokinin-1 (hNK-1) receptor in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 655.33, ALogP 7.23, HBA 4, HBD 1, PSA 79.44, QED 0.18
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H]1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)NCCCN(CC)CC)C1
InChIKey: BXUMHQJTHQBGLJ-VBTAUBHQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-substance P binding to human neurokinin-1 (hNK-1) receptor in CHO cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 619.9, ALogP 7.08, HBA 4, HBD 1, PSA 76.2, QED 0.18
Compound (SMILES): O=C(NNC(=O)C(F)(F)C(O)c1ccccn1)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: YVINUMWCWLPWOX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: PGE-2 (EP1 subtype) antagonistic activity as PGE2-stimulated guinea pig ileum muscle strip assay
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 474.85, ALogP 3.96, HBA 5, HBD 3, PSA 103.79, QED 0.5
Compound (SMILES): CCS(=O)(=O)CCC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: MKWZNWIFSJUXCI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: PGE-2 (EP1 subtype) antagonistic activity as PGE2-stimulated guinea pig ileum muscle strip assay
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.91, ALogP 3.02, HBA 5, HBD 2, PSA 104.81, QED 0.72
Compound (SMILES): CC(C)CCc1cc(NCC(C)C)nc(NCC(C)C)n1
InChIKey: FELVKNQXOFEZOY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 292.47, ALogP 4.2, HBA 4, HBD 2, PSA 49.84, QED 0.72
Compound (SMILES): CCCCc1nnc(C(=O)N(C)Cc2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZPSXTPXVPLXQDX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 506.61, ALogP 4.79, HBA 7, HBD 1, PSA 105.48, QED 0.29
Compound (SMILES): CCCCc1nn2c(-c3ccccc3)cnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XUOSVLZHDHUZJX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 474.57, ALogP 5.44, HBA 7, HBD 1, PSA 89.58, QED 0.32
Compound (SMILES): CC(C)=CCn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O
InChIKey: BTVCUBHJRIGKQW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.49, ALogP 4.09, HBA 5, HBD 0, PSA 69.03, QED 0.59
Compound (SMILES): C[C@@H]1C(=O)OC2[C@H](O)C34C5CC(C(C)(C)C)C36C(OC(=O)[C@@H]6OCc3ccccc3)OC4(C(=O)O5)[C@]21O
InChIKey: PHJOWQWLQBFEEM-FCSLOASOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (guinea pig) transgenic mouse muscle membrane
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 514.53, ALogP 0.85, HBA 10, HBD 2, PSA 137.82, QED 0.44
Compound (SMILES): C[C@@H]1C(=O)OC2[C@H](O)C34C5OC(=O)C3(OC3OC(=O)[C@H](O)C34C(C(C)(C)C)[C@H]5N)[C@]21O
InChIKey: OONDPNQTNMFTRA-YVGQXPFBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (guinea pig) transgenic mouse muscle membrane
Measurement: Ki = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 439.42, ALogP -2.43, HBA 11, HBD 4, PSA 174.84, QED 0.23
Compound (SMILES): COC(=O)c1ccc(CNC(=O)CCc2c(SSc3[nH]c4ccccc4c3CCC(=O)NCc3ccc(C(=O)OC)cc3)[nH]c3ccccc23)cc1
InChIKey: SEFPCKRFUORUQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 734.9, ALogP 7.52, HBA 8, HBD 4, PSA 142.38, QED 0.06
Compound (SMILES): COC(=O)c1ccc(CNC(=O)CCc2c(SSc3[nH]c4ccccc4c3CCC(=O)NCc3ccc(C(=O)OC)c(O)c3)[nH]c3ccccc23)cc1O
InChIKey: WNVTVRRFAUAZBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 766.9, ALogP 6.93, HBA 10, HBD 6, PSA 182.84, QED 0.05
Compound (SMILES): CCCCc1nnc(NCc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ISXIRPGRBKREOK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 499.02, ALogP 5.78, HBA 7, HBD 2, PSA 97.2, QED 0.25
Compound (SMILES): c1ccc(CCc2cc(NCc3ccccc3)nc(NCc3ccccc3)n2)cc1
InChIKey: FEPOKKFYBZXZIA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of steroid receptor coactivator 2 interaction by fluorescence polarization assay
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 394.52, ALogP 5.49, HBA 4, HBD 2, PSA 49.84, QED 0.39
Compound (SMILES): CCCCc1cc(NCCC)nc(NCCC)n1
InChIKey: UYWCDBMUBBSZOJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 250.39, ALogP 3.46, HBA 4, HBD 2, PSA 49.84, QED 0.7
Compound (SMILES): CCCCc1nnc([S+]([O-])Cc2ccccc2C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OOXYKSCYOXSJPF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 555.66, ALogP 4.61, HBA 9, HBD 1, PSA 134.53, QED 0.18
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3C=C4C=C(O)C(=O)C=C4O[C@@]3(C)CC[C@@H]12
InChIKey: LOCMLXSTDCXZFJ-YHELAOLJSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested for Cholesteryl ester transfer protein (CETP) inhibition by CETP-SPA assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 328.45, ALogP 4.85, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3cccnc3)c(=O)c2-c2ccccc2)cc1
InChIKey: FVXJFRRMEFNCJH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 417.49, ALogP 3.42, HBA 6, HBD 0, PSA 81.92, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3cccs3)c(=O)c2-c2ccc(F)cc2)cc1
InChIKey: VNSGKCTWIGVDCV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.52, ALogP 4.23, HBA 6, HBD 0, PSA 69.03, QED 0.47
Compound (SMILES): CN1CCC(CCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: QAHOXZJCERSFGV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase activity
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 272.35, ALogP 2.01, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CCCCc1nnc(SCc2ccccc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WYBJDWUUJFZGOU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 495.66, ALogP 6.12, HBA 7, HBD 1, PSA 85.17, QED 0.24
Compound (SMILES): CCN[C@@H]1C(C(C)(C)C)C23C(OC(=O)[C@@H]2O)OC24C(=O)OC1C32[C@@H](O)C1OC(=O)[C@@H](C)[C@@]14O
InChIKey: UIERCQIWSNGSNJ-HVOKJOEISA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (guinea pig) transgenic mouse muscle membrane
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 467.47, ALogP -1.78, HBA 11, HBD 4, PSA 160.85, QED 0.27
Compound (SMILES): COc1ccccc1SC(=O)c1cccc(C=O)n1
InChIKey: QCFRPTDVCMUBNR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.31, ALogP 2.84, HBA 5, HBD 0, PSA 56.26, QED 0.63
Compound (SMILES): COC(=O)[C@H]1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)NCCN(C)Cc2ccccc2OC)C1
InChIKey: FOLOWNIJLMHEPJ-CUBQBAPOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-substance P binding to human neurokinin-1 (hNK-1) receptor in CHO cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 558.68, ALogP 4.46, HBA 6, HBD 1, PSA 91.42, QED 0.37
Compound (SMILES): CCCCc1nnc(NCc2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QAWVTWNNZXQJGT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 464.58, ALogP 5.13, HBA 7, HBD 2, PSA 97.2, QED 0.3
Compound (SMILES): CCC[C@@H]1O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(S[C@@H]2CCOC2=O)O1
InChIKey: SAVSWSLDYAAIDF-VNRXVJIBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Affinity for human glucocorticoid receptor
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 526.64, ALogP 4.43, HBA 7, HBD 1, PSA 82.06, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccccc3)cc1)CC2
InChIKey: AEXVPZYELNSRFS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein by Hoechst assay
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 535.64, ALogP 5.81, HBA 5, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): c1ccc(Cn2cnc3c(Nc4ccccc4)ncnc32)cc1
InChIKey: FEPBHGIVUAXNMS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 3.62, HBA 5, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): CC(NC(=O)N(Cc1csc(C(C)C)n1)C1CC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChIKey: SWLBTNDGQVBECT-QYQLLELESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 718.95, ALogP 5.8, HBA 9, HBD 4, PSA 145.78, QED 0.11
Compound (SMILES): CCCCc1nn2cc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FHPQSHYLWNFCCO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 412.5, ALogP 4.08, HBA 7, HBD 1, PSA 89.58, QED 0.44
Compound (SMILES): C=C1CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(OC)C3=O)[C@@H](C)CC[C@]12C
InChIKey: JJWITJNSXCXULM-YVUMSICPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested for Cholesteryl ester transfer protein (CETP) inhibition by CETP-SPA assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 358.48, ALogP 4.67, HBA 4, HBD 1, PSA 63.6, QED 0.59
Compound (SMILES): CC1(C)CCC[C@]2(C)C3C=C4C(=CC(=O)C(O)=C4Cl)OC3CC[C@@]12C
InChIKey: HXKJEPAKJQIAJD-IXGGOQNLSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested for Cholesteryl ester transfer protein (CETP) inhibition by CETP-SPA assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 362.9, ALogP 5.42, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): CCCCc1nnc(SCc2ccccc2C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DPEDHVVGXYCGHY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 525.64, ALogP 5.51, HBA 8, HBD 2, PSA 122.47, QED 0.22
Compound (SMILES): CCCCc1nnc(SCc2ccccc2C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RRUIPCHOXMEDEU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 539.67, ALogP 5.6, HBA 9, HBD 1, PSA 111.47, QED 0.17
Compound (SMILES): CCCCc1nnc(SCc2ccc(C(=O)O)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BPJXTVAXRBARAT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 525.64, ALogP 5.51, HBA 8, HBD 2, PSA 122.47, QED 0.22
Compound (SMILES): CCCCc1nnc(SCc2ccc(C(=O)OC)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VRNXVYDGGXOELT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 539.67, ALogP 5.6, HBA 9, HBD 1, PSA 111.47, QED 0.17
Compound (SMILES): CCCCc1nnc([S+]([O-])Cc2ccc(OC)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BQDLWBDJSHZVCH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 570.68, ALogP 4.42, HBA 9, HBD 2, PSA 146.56, QED 0.21
Compound (SMILES): CCCCc1nnc([S+]([O-])Cc2ccc(Cl)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OITGFXPYRFTDNP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 575.1, ALogP 5.06, HBA 8, HBD 2, PSA 137.33, QED 0.21
Compound (SMILES): CCCCc1nn2c(C)c(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IKPIQIRENDIBSZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 426.53, ALogP 4.39, HBA 7, HBD 1, PSA 89.58, QED 0.42
Compound (SMILES): CCCCc1nn2cc(CC)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UXMZMKHEVDCAPC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 426.53, ALogP 4.33, HBA 7, HBD 1, PSA 89.58, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(CC3CC3)c(=O)c2-c2ccccc2)cc1
InChIKey: JLROYHWJEFEGOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 380.47, ALogP 3.39, HBA 5, HBD 0, PSA 69.03, QED 0.68
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H]1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)NCCN(CC(N)=O)Cc2ccccc2OC)C1
InChIKey: FMUYAOWYCYBIIW-WNOXWKSXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-substance P binding to human neurokinin-1 (hNK-1) receptor in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 726.96, ALogP 6.35, HBA 6, HBD 2, PSA 128.52, QED 0.13
Compound (SMILES): COc1ccccc1CN(C)CCNC(=O)[C@@H]1C[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)CCN1C(=O)N(c1ccccc1)c1cccc(Cl)c1
InChIKey: WFHGBOZGDUEWEJ-ASVWIKLXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-substance P binding to human neurokinin-1 (hNK-1) receptor in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 758.36, ALogP 8.16, HBA 5, HBD 1, PSA 85.43, QED 0.12
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3ccccc3)c(=O)c2Oc2ccc(Cl)cn2)cc1
InChIKey: UZSSWEJATUDXHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 467.93, ALogP 4.2, HBA 7, HBD 0, PSA 91.15, QED 0.42
Compound (SMILES): CC1CCN(Cc2cccc3ccccc23)CC1
InChIKey: ZJGIOIRWZBZLEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase activity
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 239.36, ALogP 4.07, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CC1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: MIHMYFUMLOHLIM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase activity
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 239.36, ALogP 4.07, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCCCc1nnc(SCCc2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YOOQJQGJJKNDLM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 495.66, ALogP 5.85, HBA 7, HBD 1, PSA 85.17, QED 0.23
Compound (SMILES): O=C(CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)NCCc2ccccc2)[nH]c2ccccc12)NCCc1ccccc1
InChIKey: MPGQFAMKTLPOPX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 646.88, ALogP 8.03, HBA 4, HBD 4, PSA 89.78, QED 0.09
Compound (SMILES): O=C(CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)NCc2ccc(C(=O)O)cc2)[nH]c2ccccc12)NCc1ccc(C(=O)O)cc1
InChIKey: WFDPOLGETIKDCU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 706.85, ALogP 7.34, HBA 6, HBD 6, PSA 164.38, QED 0.06
Compound (SMILES): CCCCc1nnc(OCCc2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RHEGURHYKNRWGP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 479.59, ALogP 5.14, HBA 7, HBD 1, PSA 94.4, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: BAANCUNWZQTTOM-BDVNWRIRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1433.7
Compound (SMILES): CN1CCC(C[C@@H]2Cc3ccccc3C2=O)CC1
InChIKey: BPVUQMXHSAOCEZ-CQSZACIVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase activity
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 243.35, ALogP 2.77, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CCCN(CCc1csc(C(C)C)n1)C(=O)NC(C)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChIKey: XCXSYOXUOGAYJJ-AXNZWXKRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 734.99, ALogP 6.09, HBA 9, HBD 4, PSA 145.78, QED 0.09
Compound (SMILES): CCN(CCc1csc(C(C)C)n1)C(=O)NC(C)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChIKey: SIDJBRQSXDKHAG-SWMJCUQBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 720.96, ALogP 5.7, HBA 9, HBD 4, PSA 145.78, QED 0.1
Compound (SMILES): OC1(c2ccc(-c3ccccc3)cc2)CN2CCCCC2CO1
InChIKey: HAWPANIZUNIWEH-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat microsomes using [3H]-FPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 309.41, ALogP 3.38, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1CC(O)(c2ccc(-c3ccccc3)cc2)OC2CCCCC21
InChIKey: CQGKTPGCGWALAB-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 323.44, ALogP 3.77, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCSc1nnc(CSc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: AFPHKCUEOXGHBP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 518.66, ALogP 6.07, HBA 7, HBD 2, PSA 97.11, QED 0.23
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(=O)OC2CCCCCCC2)cc1
InChIKey: AGVIMIWKQHZOFR-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 327.4, ALogP 2.54, HBA 5, HBD 1, PSA 95.69, QED 0.86
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(=O)OC2CCCC2)cc1
InChIKey: UOISMBVIIRRGNN-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 285.32, ALogP 1.37, HBA 5, HBD 1, PSA 95.69, QED 0.84
Compound (SMILES): O=C(CCC1C(S)=Nc2ccccc21)NCc1ccccc1
InChIKey: FRECTLXXXNGYET-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 310.42, ALogP 3.84, HBA 2, HBD 2, PSA 41.46, QED 0.81
Compound (SMILES): NC(=O)CCC1C(S)=Nc2ccccc21
InChIKey: HNVREGXKMXLVDH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 220.3, ALogP 2.01, HBA 2, HBD 2, PSA 55.45, QED 0.75
Compound (SMILES): CCCCc1nnc(SCc2ccccc2C#N)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: NHPQNMHGEAWGNA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 525.63, ALogP 5.78, HBA 7, HBD 2, PSA 120.9, QED 0.24
Compound (SMILES): CCCCc1nnc([S+]([O-])Cc2ccccc2C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XAIIFBHGQNLXOY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 541.64, ALogP 4.52, HBA 8, HBD 2, PSA 145.53, QED 0.23
Compound (SMILES): CCCCc1nnc(C(=O)NCc2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZDOCYUBDNQRZDK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 492.59, ALogP 4.45, HBA 7, HBD 2, PSA 114.27, QED 0.3
Compound (SMILES): Cc1cccnc1N1CCN(CCCCN2C(=O)SC3(CCCC3)C2=O)CC1
InChIKey: VXRZEXSNWGRGGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 402.56, ALogP 3.3, HBA 6, HBD 0, PSA 56.75, QED 0.68
Compound (SMILES): CO/N=C\c1cccnc1N1CCN(CCCCN2C(=O)SC3(CCCC3)C2=O)CC1
InChIKey: SULWINHUDLUHEP-ULJHMMPZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 445.59, ALogP 2.97, HBA 8, HBD 0, PSA 78.34, QED 0.35
Compound (SMILES): O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2ncccc2-c2ccccc2)CC1
InChIKey: FUPHESAHOIDKIG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 464.64, ALogP 4.66, HBA 6, HBD 0, PSA 56.75, QED 0.56
Compound (SMILES): CCN1CCN(C)CC(NC(=O)c2cc(Cl)c(N)cc2OC)C1
InChIKey: ATMCNNNBGDVDQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor in rat brain synaptic membrane using [3H]-spiperone as radioligand
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 340.86, ALogP 1.3, HBA 5, HBD 2, PSA 70.83, QED 0.81
Compound (SMILES): O=C(CC1C(S)=Nc2ccccc21)NCc1ccccc1
InChIKey: AZIKYQWSIXOHGI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 296.4, ALogP 3.45, HBA 2, HBD 2, PSA 41.46, QED 0.83
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cnc(C(C)C)s2)C(C)C)cs1
InChIKey: FOTUTNCSOOSESX-IYRBUBHYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 763.04, ALogP 7.03, HBA 9, HBD 4, PSA 145.78, QED 0.09
Compound (SMILES): CCCCc1nnc(SCc2ccc(C(F)(F)F)cc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: SGEGBEUOBCQLKC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 568.62, ALogP 6.93, HBA 6, HBD 2, PSA 97.11, QED 0.19
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccccn1)C(C)(C)C
InChIKey: NGFKLEMUGMVHAI-RHSMWYFYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 363.46, ALogP 2.45, HBA 5, HBD 2, PSA 99.6, QED 0.29
Compound (SMILES): N#CCCCN(CCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: OSAUGWDHZYWLTI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the binding constant against cloned human Dopamine receptor D2L in HEK cells by displacing [3H]spiperone
Measurement: Ki = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.61, ALogP 4.07, HBA 5, HBD 1, PSA 53.74, QED 0.61
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CN(C)CCN(C)C1
InChIKey: MIHPPTZJHZFCPN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for binding affinity against Dopamine receptor D2 in rat brain synaptic membrane using [3H]-spiperone as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 326.83, ALogP 0.91, HBA 5, HBD 2, PSA 70.83, QED 0.81
Compound (SMILES): CCCN1CCN(C)CC(NC(=O)c2cc(Cl)c(N)cc2OC)C1
InChIKey: UOGOSLXQSCOQQL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor in rat brain synaptic membrane using [3H]-spiperone as radioligand
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 354.88, ALogP 1.69, HBA 5, HBD 2, PSA 70.83, QED 0.79
Compound (SMILES): CCN1CCN(C)CC(NC(=O)c2cc(Cl)c(NC)cc2OC)C1
InChIKey: WKQKHFBNIGVTEQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor in rat brain synaptic membrane using [3H]-spiperone as radioligand
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 354.88, ALogP 1.76, HBA 5, HBD 2, PSA 56.84, QED 0.84
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2C(CC(=O)O)CCC[C@@]21C
InChIKey: KMRBELHGNXVDRO-NCGLJJJJSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for the inhibitory activity against human Cell division cycle 25A
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 308.51, ALogP 5.76, HBA 1, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): CCCCc1nnc(SCc2ccccc2C(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: NPVUAKHFWZHUPP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 558.66, ALogP 5.7, HBA 8, HBD 2, PSA 123.41, QED 0.17
Compound (SMILES): CCCCc1nnc(SC(C(=O)OC)c2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: KKHSURYKUWQMJN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 558.66, ALogP 5.63, HBA 8, HBD 2, PSA 123.41, QED 0.17
Compound (SMILES): CC(C)=CCc1c(O)ccc2ccc(=O)oc12
InChIKey: RAKJVIPCCGXHHS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 230.26, ALogP 3.01, HBA 3, HBD 1, PSA 50.44, QED 0.64
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccccc1)C(C)(C)C
InChIKey: SEWKIBJOBYMVII-SJLPKXTDSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 362.47, ALogP 3.05, HBA 4, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(C(=O)N(c1ccccc1)c1ccccc1)C2
InChIKey: AVTOGTIFKTWLLN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory activity against angiotensin II type 2 (AT2) receptor in rabbit uterine membranes.
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 508.57, ALogP 6.04, HBA 4, HBD 1, PSA 79.31, QED 0.33
Compound (SMILES): CC1=NN(CCOc2ccc3c(c2)Nc2ccccc2O3)C(=O)C1
InChIKey: YEAURUZVMZWHDM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of [14C]arachidonic acid conversion to 5-HETE by broken cell 5-LO isolated from guinea pig PMN
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 323.35, ALogP 3.52, HBA 5, HBD 1, PSA 63.16, QED 0.8
Compound (SMILES): CC1=NN(CCOc2ccc3c(c2)Sc2ccccc2N3)C(=O)C1
InChIKey: LFIHTKRASSOFIZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of [14C]arachidonic acid conversion to 5-HETE by broken cell 5-LO isolated from guinea pig PMN
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 339.42, ALogP 3.88, HBA 5, HBD 1, PSA 53.93, QED 0.78
Compound (SMILES): O=C1C2CCCCC2=NN1CCOc1ccc2ccccc2c1
InChIKey: RVULNKKBRYXBCV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of [14C]arachidonic acid conversion to 5-HETE by broken cell 5-LO isolated from guinea pig PMN
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 308.38, ALogP 3.61, HBA 3, HBD 0, PSA 41.9, QED 0.87
Compound (SMILES): COc1cccc(N2CCN(CCCCN3C(=O)SC4(CCCC4)C3=O)CC2)n1
InChIKey: VHXGXZOTDILKRA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.56, ALogP 3, HBA 7, HBD 0, PSA 65.98, QED 0.63
Compound (SMILES): COc1cccnc1N1CCN(CCCCN2C(=O)SC3(CCCC3)C2=O)CC1
InChIKey: JELPGWKOZZCYSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 418.56, ALogP 3, HBA 7, HBD 0, PSA 65.98, QED 0.63
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: DBUZBTZXIHIIOJ-ROUUACIJSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]VCAMIg from VLA4 expressed in Jurkat cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 471.36, ALogP 2.96, HBA 4, HBD 2, PSA 103.78, QED 0.65
Compound (SMILES): COc1ccc(SC(=O)c2cccc(C=O)n2)cc1
InChIKey: IMYQJYHMZLWNMX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 273.31, ALogP 2.84, HBA 5, HBD 0, PSA 56.26, QED 0.63
Compound (SMILES): O=C1COCC(=O)N1CCCCN1CCN(c2ncccc2-c2ccccc2)CC1
InChIKey: ZYEYMMNRQTZSCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 > 41 nM (pChEMBL 7.38700008392334)
Descriptors: MW 408.5, ALogP 2.04, HBA 6, HBD 0, PSA 65.98, QED 0.52
Compound (SMILES): O=C1COCC(=O)N1CCCCN1CCN(c2ncccc2Cl)CC1
InChIKey: ZCRKSGUDNFSNIX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.85, ALogP 1.02, HBA 6, HBD 0, PSA 65.98, QED 0.55
Compound (SMILES): CCCCc1nnc(-c2cccnc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: BKZNPZYVHZVKFX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 455.52, ALogP 4.68, HBA 6, HBD 2, PSA 110, QED 0.38
Compound (SMILES): CCCCc1nnc(-c2ccco2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: CAUCVQJKOWONGX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.49, ALogP 4.88, HBA 6, HBD 2, PSA 110.25, QED 0.38
Compound (SMILES): CC1=NN(CCOc2ccc3c(c2)Nc2ccccc2S3)C(=O)C1
InChIKey: BPLZAZKFQLXARJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of [14C]arachidonic acid conversion to 5-HETE by broken cell 5-LO isolated from guinea pig PMN
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 339.42, ALogP 3.88, HBA 5, HBD 1, PSA 53.93, QED 0.78
Compound (SMILES): COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(C(=O)C(c1ccccc1)C1CCCC1)C2
InChIKey: ITHVMZQOZVQHHY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory activity against angiotensin II type 2 (AT2) receptor in rabbit uterine membranes.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 499.61, ALogP 5.59, HBA 4, HBD 1, PSA 76.07, QED 0.44
Compound (SMILES): O=C1C2CCCC2=NN1CCOc1ccc2ccccc2c1
InChIKey: YFFJUBLNVYGLOZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of [14C]arachidonic acid conversion to 5-HETE by broken cell 5-LO isolated from guinea pig PMN
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 294.35, ALogP 3.22, HBA 3, HBD 0, PSA 41.9, QED 0.87
Compound (SMILES): CCCCc1nnc(SCc2cccc(C(=O)O)c2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: ZEWYRKQVLOPFOM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 544.63, ALogP 5.61, HBA 7, HBD 3, PSA 134.41, QED 0.2
Compound (SMILES): CCCCc1nnc(SCc2cccc(C(=O)OC)c2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: SWQZAQULGGGFKC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 558.66, ALogP 5.7, HBA 8, HBD 2, PSA 123.41, QED 0.17