lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCCOC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1
InChIKey: FBQIHFFQQYYTJB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 417.53, ALogP 3.41, HBA 5, HBD 0, PSA 72.91, QED 0.49
Compound (SMILES): O=C(OCCCc1ccc(Br)cc1)C1CCCCN1S(=O)(=O)Cc1ccccc1
InChIKey: WDRPFBCKFKRBOX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 480.42, ALogP 4.31, HBA 4, HBD 0, PSA 63.68, QED 0.42
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(CCc2ccccn2)C1
InChIKey: PPIRLYLZDFHHFM-PCFFTZKOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 549.63, ALogP 3.29, HBA 6, HBD 1, PSA 91, QED 0.41
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccc(C(N)=O)cc2)cc1
InChIKey: MLTKDWLEKHRAFC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 366.43, ALogP 1.55, HBA 7, HBD 3, PSA 132.32, QED 0.74
Compound (SMILES): C[C@H](NP(=O)([O-])CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-].[Na+].[Na+]
InChIKey: MXVGHSKKDIECNP-FORAGAHYSA-L
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme from rabbit lungs at pH 7.5
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 354.34, ALogP 1.47, HBA 3, HBD 3, PSA 106.94, QED 0.64
Compound (SMILES): O=C(OCCCc1ccc(Cl)cc1)[C@@H]1CCCN1C(=S)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: LCSSKRCIUFMKLI-SATQUWASSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 461.07, ALogP 5.12, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): O=C(OCCCc1ccc(F)cc1)[C@@H]1CCCN1/C(S)=N/C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: IHROLJOBBNYECU-SATQUWASSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 444.62, ALogP 5.02, HBA 3, HBD 1, PSA 41.9, QED 0.22
Compound (SMILES): CC1(CCCCN2CCc3ccccc3C2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: LSAGISHFMIGCGN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% of the Acyl coenzyme A:cholesterol acyltransferase 1 activity obtained from human THP-1 macrophage enzyme.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 507.68, ALogP 7.02, HBA 4, HBD 1, PSA 50.38, QED 0.26
Compound (SMILES): COc1ccc(CCCOC(=O)[C@@H]2CCCN2S(=O)(=O)Cc2ccccc2)cc1
InChIKey: FWKKSLROYPSVPF-NRFANRHFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 417.53, ALogP 3.17, HBA 5, HBD 0, PSA 72.91, QED 0.46
Compound (SMILES): CN(CCCCC1(C)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1)c1ccccn1
InChIKey: OGZHCKXYCMLWJI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% of the Acyl coenzyme A:cholesterol acyltransferase 1 activity obtained from human THP-1 macrophage enzyme.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.63, ALogP 6.5, HBA 5, HBD 1, PSA 63.27, QED 0.28
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCOCC3)cc1C2=O
InChIKey: MNNVTJGXKLOOHK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 520.59, ALogP 1.78, HBA 8, HBD 2, PSA 117.28, QED 0.46
Compound (SMILES): CCCCCCCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: QGNFYGRRQURMKJ-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity as increasedn cAMP production in Chinese hamster ovary (CHO)cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 577.75, ALogP 5.7, HBA 8, HBD 3, PSA 130.24, QED 0.14
Compound (SMILES): CCCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: IVBYDRMQIHYTLX-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity as increasedn cAMP production in Chinese hamster ovary (CHO)cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 521.64, ALogP 4.14, HBA 8, HBD 3, PSA 130.24, QED 0.22
Compound (SMILES): CC1(CCCCN2CCN(c3nccs3)CC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: QTIJGSLZGXNTKG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% of the Acyl coenzyme A:cholesterol acyltransferase 1 activity obtained from human THP-1 macrophage enzyme.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 543.74, ALogP 6.24, HBA 7, HBD 1, PSA 66.51, QED 0.25
Compound (SMILES): N#CC(C(=O)O)C1C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIKey: GRRJKIHFPJNRRX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extraction.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 261.19, ALogP 0.85, HBA 5, HBD 2, PSA 133.33, QED 0.61
Compound (SMILES): COP(=O)([O-])N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-].[K+].[K+]
InChIKey: ROSHQKWCEDXPHH-JFYKYWLVSA-L
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme from rabbit lungs at pH 7.5
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 280.22, ALogP -0.21, HBA 4, HBD 3, PSA 116.17, QED 0.6
Compound (SMILES): CC(C)OP(=O)([O-])N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-].[K+].[K+]
InChIKey: BQIDEFJHIXNNTL-CDEWPDHBSA-L
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme from rabbit lungs at pH 7.5
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 308.27, ALogP 0.57, HBA 4, HBD 3, PSA 116.17, QED 0.61
Compound (SMILES): O=C(OCCc1ccccc1)[C@@H]1CCCN1C(=O)Nc1ccccc1
InChIKey: YBIYBLJELOMTMQ-SFHVURJKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 338.41, ALogP 3.47, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): Nc1ccc(OCCn2ccnc2)cc1
InChIKey: AFRDTKWHTKFULR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 203.25, ALogP 1.54, HBA 4, HBD 1, PSA 53.07, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(OCCn2ccnc2)cc1
InChIKey: SXSVGNBGNLQMKY-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 245.28, ALogP 1.92, HBA 4, HBD 1, PSA 56.15, QED 0.88
Compound (SMILES): O=[N+]([O-])c1ccc(OCCn2ccnc2)cc1
InChIKey: VADAYXNUIPCDLZ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 233.23, ALogP 1.87, HBA 5, HBD 0, PSA 70.19, QED 0.58
Compound (SMILES): N#CC(C(=O)O)C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccc(F)cc21
InChIKey: FTOPUXSQPJZAPX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extraction.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 392.31, ALogP 3.7, HBA 3, HBD 1, PSA 81.4, QED 0.8
Compound (SMILES): N#CC(C(=O)O)C1C(=O)N(Cc2ccccc2)c2ccc(F)cc21
InChIKey: IYBAAOLGIVUSAR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extraction.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 324.31, ALogP 2.68, HBA 3, HBD 1, PSA 81.4, QED 0.94
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(N)n1)C(N)=O
InChIKey: SXENINZVUGSXEI-UBHSHLNASA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 507.6, ALogP -2.02, HBA 8, HBD 8, PSA 262.38, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(N)n1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: WQTZJELXGNLWGB-UFYCRDLUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 589.75, ALogP 0.14, HBA 8, HBD 9, PSA 259.88, QED 0.08
Compound (SMILES): C[C@H](NC(=O)c1n[nH]c(N)n1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BUCKWRREYIOIOM-UBHSHLNASA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 501.55, ALogP -2.74, HBA 8, HBD 8, PSA 262.38, QED 0.08
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(OCCOc2ccc(N)cc2)cc1
InChIKey: JBGRJKGRFDNAGK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 368.44, ALogP 1.91, HBA 8, HBD 3, PSA 124.48, QED 0.53
Compound (SMILES): O=C(OCCCc1ccccc1)[C@@H]1CCCN1C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: YQVJXMAFLKMONB-VKQCNIHFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 410.56, ALogP 4.31, HBA 3, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): Cc1cc(C)n(CCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1
InChIKey: UUPITLNVYVCTFW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% of the Acyl coenzyme A:cholesterol acyltransferase 1 activity obtained from human hepatic microsomal enzyme
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.59, ALogP 6.52, HBA 4, HBD 1, PSA 46.5, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C=C/c2cccs2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BCZMHFIGRPJDNE-JUIWSWHPSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 719.87, ALogP 1.55, HBA 9, HBD 9, PSA 262.96, QED 0.04
Compound (SMILES): CC(C)(C)CCNC(=O)[C@H](CCC(=O)O)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: XHABXKMNGRJJNU-SKCDSABHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 653.65, ALogP 4.96, HBA 5, HBD 4, PSA 144.91, QED 0.24
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: HIHJIJXZRQCTJP-UFXYQILXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 709.76, ALogP 6.61, HBA 5, HBD 3, PSA 136.12, QED 0.14
Compound (SMILES): CCCN(CCC)C(=O)[C@H](CCC(=O)O)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: YREFOBJYYJSDCX-PMCHYTPCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 653.65, ALogP 5.05, HBA 5, HBD 3, PSA 136.12, QED 0.24
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OCc2ccc(C(N)=O)cc2)c1
InChIKey: UBHJNKHORVDJFH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 366.43, ALogP 1.55, HBA 7, HBD 3, PSA 132.32, QED 0.74
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(CSc2ccccc2)cc1
InChIKey: OBTLMBWEMHGRBX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 339.47, ALogP 3.16, HBA 6, HBD 2, PSA 80, QED 0.84
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: FJQHAWYHWAKSDX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 402.48, ALogP 1.1, HBA 8, HBD 3, PSA 149.39, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FGVKKDVWXHUIGH-HJOGWXRNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 566.71, ALogP 1.04, HBA 5, HBD 8, PSA 208.08, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SUNBRECXNCCRSA-SDHOMARFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 578.72, ALogP 1.11, HBA 6, HBD 7, PSA 205.18, QED 0.09
Compound (SMILES): N#CC(C(=O)O)C1C(=O)N(Cc2ccc(F)cc2)c2ccc(F)cc21
InChIKey: IPSRZDHLMFNRDU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extraction.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 342.3, ALogP 2.82, HBA 3, HBD 1, PSA 81.4, QED 0.93
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3ccc4ccccc4c3)n2)cc1
InChIKey: HCRWXYFCVVDWAC-YTTGMZPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 605.72, ALogP 5.54, HBA 8, HBD 3, PSA 130.24, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3ccc(-c4ccccn4)cc3)n2)cc1
InChIKey: SLIMEVKNMJKEMU-XIFFEERXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 632.75, ALogP 5.45, HBA 9, HBD 3, PSA 143.13, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnc(Cl)c(Cl)c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YNCXCLNBBDANHG-HJOGWXRNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to Thrombin receptor 1 (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 647.61, ALogP 2.42, HBA 6, HBD 7, PSA 205.18, QED 0.07
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN(CC)CC)cc1C2=O
InChIKey: LYHXLJHYOVPSQN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 492.62, ALogP 3.8, HBA 6, HBD 2, PSA 98.82, QED 0.4
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3)cc1C2=O
InChIKey: GUSIRLMAICXUKB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 516.64, ALogP 4.09, HBA 6, HBD 2, PSA 98.82, QED 0.47
Compound (SMILES): CC(C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC1CCCCC1)c1ccc(CCCCCCN)cc1
InChIKey: UQPDTGRTZCKUEQ-UTARDKEYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 573.82, ALogP 3.03, HBA 6, HBD 6, PSA 159.57, QED 0.13
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(CCc2cnccn2)C1
InChIKey: RBDTXUKCFPFLRR-WIISGGPLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 550.62, ALogP 2.69, HBA 7, HBD 1, PSA 103.89, QED 0.41
Compound (SMILES): CCCN1C(=O)C(C(C#N)C(=O)O)c2cc(F)ccc21
InChIKey: FUJWUAMYRYTGGQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extraction.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 276.27, ALogP 1.89, HBA 3, HBD 1, PSA 81.4, QED 0.91
Compound (SMILES): N#CC(C(=O)O)C1C(=O)N(CCCl)c2ccc(F)cc21
InChIKey: VIAHQDYTSXHVMJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extraction.
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 296.69, ALogP 1.72, HBA 3, HBD 1, PSA 81.4, QED 0.86
Compound (SMILES): CN1C(=O)C(C(C#N)C(=O)O)c2cc(F)ccc21
InChIKey: XYTOZIXZZIBHEG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extraction.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 248.21, ALogP 1.11, HBA 3, HBD 1, PSA 81.4, QED 0.85
Compound (SMILES): COc1ccc(CN2C(=O)C(C(C#N)C(=O)O)c3ccccc32)cc1
InChIKey: WQOOQYVVSGPCTR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extraction.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 336.35, ALogP 2.55, HBA 4, HBD 1, PSA 90.63, QED 0.91
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C=C/c2ccccc2Cl)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UOJGELUULJYMDX-KVGKYVPFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 748.29, ALogP 2.14, HBA 8, HBD 9, PSA 262.96, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JKJQIKBJVOJXEW-FIVJMQNTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 758.84, ALogP 1.39, HBA 10, HBD 9, PSA 306.1, QED 0.02
Compound (SMILES): N#CC(C(=O)O)C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: WQSLYTXYUKXSPX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extraction.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 374.32, ALogP 3.56, HBA 3, HBD 1, PSA 81.4, QED 0.89
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c1
InChIKey: RSSJVHOWPFYJAW-OFWUGVANSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 381.52, ALogP 3.47, HBA 6, HBD 2, PSA 89.23, QED 0.84
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: MOVQLCRUQCRCQO-SSYAZFEXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 1351 nM (pChEMBL 5.869999885559082)
Descriptors: MW 677.67, ALogP 5.2, HBA 5, HBD 3, PSA 136.12, QED 0.31
Compound (SMILES): Cc1cccc(OCCOc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
InChIKey: QYEMDAVEYDQKJW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 367.45, ALogP 2.64, HBA 7, HBD 2, PSA 98.46, QED 0.76
Compound (SMILES): O=C(OCCCc1ccc(Cl)cc1)[C@@H]1CCCN1C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: HYLQSQKXEPXKBJ-SATQUWASSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 445, ALogP 4.96, HBA 3, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): COc1ccc(CCCOC(=O)C2CCCCN2S(=O)(=O)Cc2ccccc2)cc1OC
InChIKey: QIISPJGUSYWAMD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 461.58, ALogP 3.56, HBA 6, HBD 0, PSA 82.14, QED 0.4
Compound (SMILES): O=C(OCCCc1ccc(F)cc1)C1CCCCN1S(=O)(=O)c1ccccc1
InChIKey: HRUORPRUXJLPNG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 405.49, ALogP 3.54, HBA 4, HBD 0, PSA 63.68, QED 0.52
Compound (SMILES): CCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: RYZIHLMZTFMVGB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 275.36, ALogP 1.66, HBA 6, HBD 2, PSA 89.23, QED 0.87
Compound (SMILES): Cc1cc(C)n(CCCCC2(C)COC(c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)n1
InChIKey: MTDRWJLSTNOLOR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 470.62, ALogP 6.48, HBA 5, HBD 1, PSA 64.96, QED 0.3
Compound (SMILES): CCOC(=O)COc1ccc(OCCn2ccnc2)cc1
InChIKey: JXHKIFQVMHUCTK-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 290.32, ALogP 1.9, HBA 6, HBD 0, PSA 62.58, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C=C/c2cccc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XAICIXVWSSVFLB-FIVJMQNTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 748.29, ALogP 2.14, HBA 8, HBD 9, PSA 262.96, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C=C/c2ccc(F)cc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PNHFLSSJSUEMCY-NIDMRMLBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 731.83, ALogP 1.63, HBA 8, HBD 9, PSA 262.96, QED 0.04
Compound (SMILES): O=C(OCCCc1ccc(F)cc1)[C@@H]1CCCN1C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: DOCDNMZEILBTGO-SATQUWASSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.55, ALogP 4.44, HBA 3, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): CCCCCCCCCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: ZRYBMSQUMSNNKM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 387.57, ALogP 4.78, HBA 6, HBD 2, PSA 89.23, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CC12CC3CC(CC(C3)C1)C2)C(N)=O
InChIKey: HYFXOYYGICAEKJ-QZOMCTQSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity contractions of electrically stimulated mouse vas deferens was determined
Measurement: IC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 705.81, ALogP 1.1, HBA 9, HBD 7, PSA 248.88, QED 0.1
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](CCSC)C(N)=O)cc1
InChIKey: LLSRGVBOFXNBJV-NSXWQBIQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity contractions of electrically stimulated mouse vas deferens was determined
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 645.74, ALogP -0.46, HBA 10, HBD 6, PSA 237.88, QED 0.09
Compound (SMILES): O=C(NC1CCN(CC2CCCCCCC2)CC1)C1c2ccccc2Oc2ccccc21
InChIKey: OCSQKSSLYYSHOM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 432.61, ALogP 5.87, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): COc1ccc(C2=C(OC(C)=O)c3cccn3-c3ccc(Cl)cc3S2)cc1
InChIKey: HSIFOAIRNYTRKK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 397.88, ALogP 5.63, HBA 5, HBD 0, PSA 40.46, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc2c(c1)-c1ccccc1-2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WDMDPNVILMXMEN-CPCREDONSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 651.81, ALogP 3.36, HBA 5, HBD 7, PSA 192.29, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: HRYITGOEDRTTLM-FRSCJGFNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 747.9, ALogP -3.52, HBA 10, HBD 11, PSA 342.33, QED 0.03
Compound (SMILES): COc1ccc(C2=C(OC(=O)N(C)C)c3cccn3-c3cc(Cl)ccc3S2)cc1
InChIKey: SUNNFQKSCNVWJN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 426.93, ALogP 5.77, HBA 5, HBD 0, PSA 43.7, QED 0.53
Compound (SMILES): Cn1cc[n+](COCCCc2ccccc2)c1/C=N/O.[Cl-]
InChIKey: MNAHXOPJHCWFKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel acetylcholinesterase (AChE) activity by 50% 
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 274.34, ALogP 1.73, HBA 4, HBD 1, PSA 50.63, QED 0.27
Compound (SMILES): O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1.[Cl-].[Cl-]
InChIKey: ZIFJVJZWVSPZLE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to paraoxon-human AChE complex
Measurement: Kd = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 288.31, ALogP 0.51, HBA 5, HBD 2, PSA 82.17, QED 0.35
Compound (SMILES): NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1.[Cl-].[Cl-]
InChIKey: QELSIJXWEROXOE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Binding affinity to AChE in rat brain homogenate
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 288.31, ALogP -0.2, HBA 4, HBD 2, PSA 92.67, QED 0.33
Compound (SMILES): CN(CCCCC1(C)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1)Cc1ccccc1
InChIKey: VQEXYVXDVNKUNJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% of the activity of human Acyl coenzyme A:cholesterol acyltransferase 1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 495.67, ALogP 7.1, HBA 4, HBD 1, PSA 50.38, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(=O)c2ccccc2o1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: TXWJMOUHBYMVSM-GSDHBNRESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 645.76, ALogP 1.82, HBA 7, HBD 7, PSA 222.5, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)C1=COc2ccccc2O1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MAKVOVAORSALJW-SDHOMARFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 633.75, ALogP 1.72, HBA 7, HBD 7, PSA 210.75, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[nH]cnc2c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VAPHDMBTCQWZQH-URORMMCBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 611.71, ALogP 0.86, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): CN/C(=C\[N+](=O)[O-])Nc1cccc(-c2[nH]cnc2C)c1
InChIKey: AHTVWBASZDVUGP-KPKJPENVSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimulated chronotropic response of the guinea pig atrium
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.3, ALogP 2.09, HBA 5, HBD 3, PSA 95.88, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCOC3CCCC3)n2)cc1
InChIKey: CWSRMSBFXAGITP-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity as increasedn cAMP production in Chinese hamster ovary (CHO)cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 577.71, ALogP 4.3, HBA 9, HBD 3, PSA 139.47, QED 0.19
Compound (SMILES): O=C(CCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1)N1CCCC1
InChIKey: ZNVSBFVJADWRNG-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity as increasedn cAMP production in Chinese hamster ovary (CHO)cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 590.71, ALogP 3.35, HBA 9, HBD 3, PSA 150.55, QED 0.2
Compound (SMILES): CCCCNC(=O)C1CCCN1C(=O)NCc1ccccc1
InChIKey: YPELXCACMWJQFL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.41, ALogP 2.28, HBA 2, HBD 2, PSA 61.44, QED 0.79
Compound (SMILES): CCc1ccccc1NC(=O)N1CCCC1C(=O)NCCCc1ccccc1
InChIKey: GENCHEGHOFAWJV-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.5, ALogP 3.99, HBA 2, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: YMLLITAADRUCSB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.4, ALogP 3.71, HBA 5, HBD 1, PSA 77.52, QED 0.65
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)C1c2ccccc2Oc2ccccc21
InChIKey: UWQDGCAENPSCTL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 4.71, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): O=C(NC1CCN(CC2CCCCCCCCC2)CC1)C1c2ccccc2Oc2ccccc21
InChIKey: KELZXWMCYLASJE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.66, ALogP 6.65, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): O=C(NC1CCN(CC2CCCCC2)CC1)C1c2ccccc2Oc2ccccc21
InChIKey: QDBACOKTSIEAAJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.55, ALogP 5.09, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): COc1ccc(OC)c(CCN)c1
InChIKey: WNCUVUUEJZEATP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 181.24, ALogP 1.2, HBA 3, HBD 1, PSA 44.48, QED 0.76
Compound (SMILES): COc1ccc(OC)c2c1C1CCC2[C@H](N)C1
InChIKey: LQLBCOIFBNVLGR-UDNWOFFPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Alpha-1 adrenergic receptor agonist activity in rabbit ear artery
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 1, PSA 44.48, QED 0.85
Compound (SMILES): COC(=O)CCC(=O)Nc1cc(OCc2ccc3ccccc3n2)ccc1C
InChIKey: FTHNJZAUVDMRSY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 378.43, ALogP 4.01, HBA 5, HBD 1, PSA 77.52, QED 0.63
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc(OCc2ccc3ccccc3n2)c1C
InChIKey: ZOWQDWLHHFCEAF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 378.43, ALogP 4.01, HBA 5, HBD 1, PSA 77.52, QED 0.63
Compound (SMILES): CCOC(=O)CCC(=O)Nc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: TWXWOMMQVHIHDP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.43, ALogP 4.1, HBA 5, HBD 1, PSA 77.52, QED 0.6
Compound (SMILES): CCCCCCN1CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIKey: ZSBQWSHGCMDNMD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 392.54, ALogP 5.09, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)NC1CCC2CCCCC2C1
InChIKey: HWZYIXBTTTVXCF-XGOMFGJGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 705.72, ALogP 5.88, HBA 5, HBD 4, PSA 144.91, QED 0.21
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)N1CCC2CCCCC2C1
InChIKey: SMLBIQFQTTWYDY-CYQSLLOFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 691.7, ALogP 5.44, HBA 5, HBD 3, PSA 136.12, QED 0.28
Compound (SMILES): CCC(=O)OC1=C(c2ccccc2)Sc2ccc(Cl)cc2-n2cccc21
InChIKey: HPYGBCKXJJJWJD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 381.88, ALogP 6.02, HBA 4, HBD 0, PSA 31.23, QED 0.52
Compound (SMILES): CC(=O)OC1=C(c2ccccc2)Sc2ccc(Cl)cc2-n2cccc21
InChIKey: LGSYIVFOVUECCT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Ability to inhibit [3H]-PK 11195 binding to peripheral-type benzodiazepine receptor(PBR) in rat cerebral cortex homogenate.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 367.86, ALogP 5.63, HBA 4, HBD 0, PSA 31.23, QED 0.55
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: RNIPJYFZGXJSDD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 296.37, ALogP 5.41, HBA 1, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): COc1ccc(OC)c2c1CC1C2[C@@H]1N
InChIKey: JZCLEJOFDDWFDL-BEUCVMACSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Alpha-1 adrenergic receptor agonist activity in rabbit ear artery
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 205.26, ALogP 1.3, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)Cc1ccc(CCc2ccc(CN)cc2)cc1)C(=O)NCCC1CCCCC1
InChIKey: UIDNCVSFRUGNDJ-CONSDPRKSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 593.81, ALogP 2.65, HBA 6, HBD 6, PSA 159.57, QED 0.15
Compound (SMILES): COC(=O)CCCC(=O)Nc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: OHJMCJYURIGWFW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 378.43, ALogP 4.1, HBA 5, HBD 1, PSA 77.52, QED 0.6
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(CCc2cccnc2)C1
InChIKey: VJFJSFWLQFMARN-PCFFTZKOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 549.63, ALogP 3.29, HBA 6, HBD 1, PSA 91, QED 0.41
Compound (SMILES): CCC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIKey: HEZHPIKXSPGSNL-DFVQGABXSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 473.68, ALogP 6.71, HBA 2, HBD 1, PSA 38.33, QED 0.37
Compound (SMILES): COc1ccc(OC)c2c1CC(N)C2
InChIKey: MOUCINMECNAGTR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Alpha-1 adrenergic receptor agonist activity in rabbit ear artery
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 193.25, ALogP 1.13, HBA 3, HBD 1, PSA 44.48, QED 0.77
Compound (SMILES): CC1(C)CCC(NC(=O)[C@@H](CCC(=O)O)NC(=O)CCC(NC(=O)c2cc(Cl)cc(Cl)c2)C(=O)N2CCC3(CCCC3)CC2)CC1
InChIKey: AUROWYJLELKNKL-AVJYQCBHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 1219 nM (pChEMBL 5.909999847412109)
Descriptors: MW 679.69, ALogP 5.49, HBA 5, HBD 4, PSA 144.91, QED 0.23
Compound (SMILES): CC1(C)CCC(NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(NC(=O)c2cc(Cl)cc(Cl)c2)C(=O)N2CCC3(CCCC3)CC2)CC1
InChIKey: AUROWYJLELKNKL-QBHOUYDASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 679.69, ALogP 5.49, HBA 5, HBD 4, PSA 144.91, QED 0.23
Compound (SMILES): CSc1ccc(-c2cc3ncccc3c(NCCCN)n2)cc1
InChIKey: NSHOVULIECYORC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 324.45, ALogP 3.78, HBA 5, HBD 2, PSA 63.83, QED 0.53
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(O)nc3)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: QHJCIJAYYGBMRP-PRNYMFJNSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 507.59, ALogP 3.23, HBA 5, HBD 2, PSA 92.77, QED 0.44
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: WDFRRHNMLAWMDT-KDXMTYKHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 745.88, ALogP 5.45, HBA 8, HBD 4, PSA 153.7, QED 0.13
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CCOC(=O)NCCCNCCSCc3csc(C=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: AYOSCIGSRGQEHC-UMSFTDKQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 741.94, ALogP 4.5, HBA 11, HBD 6, PSA 189.09, QED 0.09