lovingscience/chembl-v37-raw-activities huggingface dataset:
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)NCCc1ccccc1
InChIKey: IWRBUMHMOCLXHF-QXPUDEPPSA-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 = 1106 nM (pChEMBL 5.960000038146973)
Descriptors: MW 673.64, ALogP 4.76, HBA 5, HBD 4, PSA 144.91, QED 0.23
Compound (SMILES): C#CCCC[C@@H](O)CCCCCCCCCCC(=O)O
InChIKey: HBFCVDJQUPEEIC-MRXNPFEDSA-N
Target: Cytochrome P450 4A4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P10611
Assay: Inactivation of prostaglandin E1 omega-hydroxylase (Cytochrome P450 4A4) in rabbit lung
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 282.42, ALogP 4.14, HBA 2, HBD 2, PSA 57.53, QED 0.37
Compound (SMILES): C#CCCCC(O)CCCCCCCCCC(C)(C)C(=O)O
InChIKey: NKCUSUZBSTZOHV-UHFFFAOYSA-N
Target: Cytochrome P450 4A4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P10611
Assay: Inactivation of prostaglandin E1 omega-hydroxylase (Cytochrome P450 4A4) in rabbit lung
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 310.48, ALogP 4.77, HBA 2, HBD 2, PSA 57.53, QED 0.36
Compound (SMILES): O=C(NC(=O)c1ccc(OCCn2ccnc2)cc1)c1ccccc1
InChIKey: LHIVTYKDYGIDHT-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 335.36, ALogP 2.53, HBA 5, HBD 1, PSA 73.22, QED 0.7
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)NC(C(=O)O)c1ccccc1
InChIKey: MNIOILVGOWXSII-UHFFFAOYSA-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 574.51, ALogP 5, HBA 4, HBD 3, PSA 115.81, QED 0.39
Compound (SMILES): CC(Cc1ccccc1)(NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)O
InChIKey: UZPCMZSMKQMINA-UHFFFAOYSA-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 = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 602.56, ALogP 5.26, HBA 4, HBD 3, PSA 115.81, QED 0.34
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)N[C@H](Cc1ccccn1)C(=O)O
InChIKey: USCKOPXQXYLWAY-XMMISQBUSA-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 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 589.52, ALogP 4.26, HBA 5, HBD 3, PSA 128.7, QED 0.38
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)NC(Cc1ccc(Cl)cc1)C(=O)O
InChIKey: OQUSFOUBOFXZKU-UHFFFAOYSA-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 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 622.98, ALogP 5.52, HBA 4, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: MEEUYFUWEXAAQK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 415.63, ALogP 5.56, HBA 6, HBD 2, PSA 89.23, QED 0.39
Compound (SMILES): C[C@H](NP(=O)(CCc1ccccc1)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: PJJLAARCNXDCQT-NTUPXMOSSA-N
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 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 430.44, ALogP 3.55, HBA 4, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): C[C@H](NP(=O)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: LVDFUKWUOKQRPO-UGSOOPFHSA-N
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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 508.38, ALogP 3.12, HBA 9, HBD 2, PSA 191.45, QED 0.27
Compound (SMILES): O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
InChIKey: HZZVJAQRINQKSD-PBFISZAISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 < 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 199.16, ALogP -1.1, HBA 4, HBD 2, PSA 87.07, QED 0.55
Compound (SMILES): NC(=O)Nc1ccc(OCCn2ccnc2)cc1
InChIKey: OXHACLMEJBRYLE-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 246.27, ALogP 1.45, HBA 4, HBD 2, PSA 82.17, QED 0.84
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(CSc2ccccc2)c1
InChIKey: MXOYNZVZBBWLLH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 373.91, ALogP 3.82, HBA 6, HBD 2, PSA 80, QED 0.8
Compound (SMILES): COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC
InChIKey: ITAMRBIZWGDOHW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of L-type calcium channel measured using whole-cell patch clamp in rat ventricular myocytes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 550.72, ALogP 5.86, HBA 7, HBD 0, PSA 69.48, QED 0.19
Compound (SMILES): C1=C(c2c[nH]cn2)c2sccc2CC1
InChIKey: VXOQWXOKZCWYOS-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Binding affinity towards alpha-2D adrenergic receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 202.28, ALogP 2.85, HBA 2, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): C#CCCC[C@H](O)CCCCCCCCCCC(=O)O
InChIKey: HBFCVDJQUPEEIC-INIZCTEOSA-N
Target: Cytochrome P450 4A4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P10611
Assay: Inactivation of prostaglandin E1 omega-hydroxylase (Cytochrome P450 4A4) in rabbit lung
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 282.42, ALogP 4.14, HBA 2, HBD 2, PSA 57.53, QED 0.37
Compound (SMILES): CC(=O)NC(=O)c1ccc(OCCn2ccnc2)cc1
InChIKey: OFTQTHOAPXAMIF-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 273.29, ALogP 1.24, HBA 5, HBD 1, PSA 73.22, QED 0.89
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccnc1Cl)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YTXAONJZBFMRPN-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 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 613.16, ALogP 1.76, HBA 6, HBD 7, PSA 205.18, QED 0.07
Compound (SMILES): Cc1cccc([C@H](C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-NSHDSACASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): Cc1sc(C)c2c1CCCC2c1c[nH]cn1
InChIKey: AOQYWVCOSJELMS-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Binding affinity towards alpha-2D adrenergic receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 232.35, ALogP 3.56, HBA 2, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2ccc3ccccc3c2)c1
InChIKey: CRVSPVPRADASJG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 373.46, ALogP 3.6, HBA 6, HBD 2, PSA 89.23, QED 0.73
Compound (SMILES): CN(C)C(=O)c1ccc(COc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2Cl)cc1
InChIKey: NSIAKGMGHQNEQZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 428.92, ALogP 2.81, HBA 7, HBD 2, PSA 109.54, QED 0.76
Compound (SMILES): O=C(OCCCc1ccc(Br)cc1)[C@@H]1CCCN1C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: MQRQHSIBCDMNQB-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 489.45, ALogP 5.07, HBA 3, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: WOXKDUGGOYFFRN-IIBYNOLFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 389.41, ALogP 2.21, HBA 4, HBD 1, PSA 74.87, QED 0.69
Compound (SMILES): COC[C@H]1CN(c2ccc(OCC[C@@H](O)C(F)(F)F)cc2)C(=O)O1
InChIKey: IALVDLPLCLFBCF-CHWSQXEVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAOA using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 349.31, ALogP 2.35, HBA 5, HBD 1, PSA 68.23, QED 0.82
Compound (SMILES): COc1cc(SC)c(OC)cc1CC(C)N
InChIKey: COBYBOVXXDQRAU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 241.36, ALogP 2.32, HBA 4, HBD 1, PSA 44.48, QED 0.8
Compound (SMILES): COc1cc(OC)c(CC(C)N)cc1C
InChIKey: NOEGLABJKXQKEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus
Measurement: Kd = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 209.29, ALogP 1.9, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): COc1cc(Br)c(CC(C)N)cc1OC
InChIKey: JPDVAVONMYSOMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus
Measurement: Kd = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 274.16, ALogP 2.36, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C)C(N)=O
InChIKey: XFGSVYLLRWBKDX-JBJZNJHGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst1)
Measurement: Kd = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1046.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: IKXVJCGODAGFHR-JBJZNJHGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst1)
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1046.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](N(C)C(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: RFRFOINVWYAOEL-WWBNSYMRSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst1)
Measurement: Kd = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1046.29
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5ccccc5)C4)CC(=O)N23)cc1
InChIKey: IXQVSPJASYAWGA-MRLTYDNFSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 520.63, ALogP 4.14, HBA 4, HBD 1, PSA 68.88, QED 0.43
Compound (SMILES): CCCCCCCCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: QJCRSWYAHIMXOE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 401.6, ALogP 5.17, HBA 6, HBD 2, PSA 89.23, QED 0.45
Compound (SMILES): CCCCCCCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1Cl
InChIKey: NDTXADVXWULFPB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 393.96, ALogP 4.65, HBA 6, HBD 2, PSA 89.23, QED 0.57
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COC2CCCCC2)c1
InChIKey: VBTPIRBEIMLOSF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 329.45, ALogP 2.72, HBA 6, HBD 2, PSA 89.23, QED 0.89
Compound (SMILES): C[C@H](NP(=O)([O-])Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)[O-].[Na+].[Na+]
InChIKey: YBDMDTQMEWURMZ-ZUCQERFBSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 387.29, ALogP 1.13, HBA 6, HBD 3, PSA 159.31, QED 0.35
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc2c(c1)CCCC2
InChIKey: LSZSAJZDEGCJOE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 271.37, ALogP 1.75, HBA 5, HBD 2, PSA 80, QED 0.82
Compound (SMILES): CCCCCCCCCCc1cccc(O)c1C(=O)O
InChIKey: ZQDLBPGHPAIXKL-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of recombinant N-terminal His6-tagged KAT8 (unknown origin) expressed in Escherichia Coli BL21 DE3 cells assessed as reduction of Co A level using histone H4 substrate after 15 mins by CPM fluorescence assay
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 278.39, ALogP 4.77, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O
InChIKey: ADFWQBGTDJIESE-UHFFFAOYSA-N
Target: SUMO-activating enzyme subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE1(unknown origin)-mediated SUMOylation of RanGAP1-C2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 348.53, ALogP 6.72, HBA 2, HBD 2, PSA 57.53, QED 0.35
Compound (SMILES): Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5ccccc5)C4)CC(=O)N23)cc1
InChIKey: JUIQWFAFVNBCAY-HVOSOHGQSA-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 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 504.63, ALogP 4.44, HBA 3, HBD 1, PSA 59.65, QED 0.45
Compound (SMILES): NCCCNc1nc(-c2ccc(N3CCOCC3)cc2)cc2ncccc12
InChIKey: WNRBCSQWNKELAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 363.47, ALogP 2.89, HBA 6, HBD 2, PSA 76.3, QED 0.66
Compound (SMILES): NC(=O)CCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: CHAPJCSKENISSM-OYBFMBOMSA-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 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 515.57, ALogP 1.53, HBA 6, HBD 2, PSA 121.2, QED 0.53
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cc(Cl)cc(Cl)c1
InChIKey: FTQUITOMKYDIRQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 286.17, ALogP 2.18, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): Cc1cccc(SCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
InChIKey: UTRNYKAEOKECMV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 353.5, ALogP 3.47, HBA 6, HBD 2, PSA 80, QED 0.82
Compound (SMILES): O=C(OCCCc1ccccc1)[C@@H]1CCCN1C(=S)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: FDSYYPJIKPJSRL-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 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 426.63, ALogP 4.47, HBA 3, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: WPWUFUBLGADILS-WDSKDSINSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration against Angiotensin I converting enzyme
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 186.21, ALogP -0.59, HBA 3, HBD 2, PSA 83.63, QED 0.6
Compound (SMILES): c1cn(CCOc2ccc(-c3nn[nH]n3)cc2)cn1
InChIKey: GVGKUTCJWGYYEK-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 256.27, ALogP 1.14, HBA 6, HBD 1, PSA 81.51, QED 0.74
Compound (SMILES): N#Cc1ccc(OCCn2ccnc2)cc1
InChIKey: LWXRRXCEONMYLH-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 213.24, ALogP 1.83, HBA 4, HBD 0, PSA 50.84, QED 0.78
Compound (SMILES): C[C@@H](NC(=O)N1CCC[C@H]1C(=O)OCCCc1ccc(Cl)cc1)c1ccccc1
InChIKey: RRQYOMYXJXGROU-UTKZUKDTSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 414.93, ALogP 4.75, HBA 3, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)N1CCC[C@H]1C(=O)OCCCc1ccc(F)cc1)c1ccccc1
InChIKey: UTHFXTUSQAWJHQ-UTKZUKDTSA-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 398.48, ALogP 4.24, HBA 3, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): c1cc(-c2c[nH]cn2)c2ccsc2c1
InChIKey: QRRRICPYXPJYEH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: in vitro alpha-2A adrenergic receptor binding assay from rats, using RX 821002 as the displaceable ligand
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 200.27, ALogP 3.29, HBA 2, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): C1=C(c2c[nH]cn2)c2ccsc2CC1
InChIKey: BAADWHDQAKDYLX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: in vitro alpha-2A adrenergic receptor binding assay from rats, using RX 821002 as the displaceable ligand
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 202.28, ALogP 2.85, HBA 2, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): c1nc(C2CCCc3sccc32)c[nH]1
InChIKey: BFSPTAYUYXLBEU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: in vitro alpha-2A adrenergic receptor binding assay from rats, using RX 821002 as the displaceable ligand
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 204.3, ALogP 2.94, HBA 2, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1CC[C@H](Oc2ccc(Cl)cc2Cl)C[C@H]1C(=O)O
InChIKey: IDKSGHOHJZZRDZ-FOWZEEHGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Capacity to inhibit [3H]-p CCK 8 binding to membrane preparations of CHO cells transfected with the rat CCK-B receptor
Measurement: Ki = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 668.62, ALogP 6.85, HBA 5, HBD 3, PSA 120.96, QED 0.24
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1CC[C@@H](Oc2ccc(Cl)cc2Cl)C[C@H]1C(=O)O
InChIKey: IDKSGHOHJZZRDZ-LLVCRWINSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Capacity to inhibit [3H]-p CCK 8 binding to membrane preparations of CHO cells transfected with the rat CCK-B receptor
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 668.62, ALogP 6.85, HBA 5, HBD 3, PSA 120.96, QED 0.24
Compound (SMILES): C/C(=N\NC(N)=S)c1ccccn1
InChIKey: RIFVPOHZBSIFRL-IZZDOVSWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain from Trypanosoma cruzi
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 194.26, ALogP 0.64, HBA 3, HBD 2, PSA 63.3, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc3ncccc3c(NCCCN)n2)cc1
InChIKey: WPYOCERUCQHZTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 292.39, ALogP 3.37, HBA 4, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): Nc1nc(Cl)c2ncn(C3OC(CO)C(O)C3O)c2n1
InChIKey: TXWHPSZYRUHEGT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.69, ALogP -1.33, HBA 9, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): O=C(OCCCCc1ccccc1)[C@@H]1CCCN1C(=S)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: CWIXBHSVAUCWMP-WKMKYRINSA-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 440.65, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.37
Compound (SMILES): O=C(OCCc1ccccc1)[C@@H]1CCCN1C(=S)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: FEAARQGFEATDIE-IHMFKRJZSA-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 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 412.6, ALogP 4.08, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): NC(=O)COc1ccc(OCCn2ccnc2)cc1
InChIKey: FVHPPNQVWXKXJC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 261.28, ALogP 0.83, HBA 5, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): C/C(=C\c1ccccc1)C(=O)Nc1n[nH]c(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)n1
InChIKey: NVAIYMVSMZKECH-SAYPORNDSA-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 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 727.87, ALogP 1.67, HBA 8, HBD 8, PSA 265.46, QED 0.04
Compound (SMILES): CN(C)C(=O)c1ccc(OCCn2ccnc2)cc1
InChIKey: UWQUNZHUCOQTJQ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 259.31, ALogP 1.66, HBA 4, HBD 0, PSA 47.36, QED 0.82
Compound (SMILES): NC(=O)Cc1ccc(OCCn2ccnc2)cc1
InChIKey: SHLWLBHMHOMUIY-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 245.28, ALogP 0.99, HBA 4, HBD 1, PSA 70.14, QED 0.82
Compound (SMILES): c1nc(C2CCCc3ccsc32)c[nH]1
InChIKey: BYGZPILZIWTFRA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Binding affinity towards alpha-2D adrenergic receptor
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 204.3, ALogP 2.94, HBA 2, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): CCOC(=O)c1ccccc1OCCn1ccnc1
InChIKey: FULAWMFIDGDUIW-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 260.29, ALogP 2.14, HBA 5, HBD 0, PSA 53.35, QED 0.75
Compound (SMILES): CCOC(=O)Cc1ccccc1OCCn1ccnc1
InChIKey: CPOYHOVWARVWDY-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.32, ALogP 2.07, HBA 5, HBD 0, PSA 53.35, QED 0.73
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1CC[C@H](Oc2ccc(Cl)cc2Cl)C[C@@H]1C(=O)O
InChIKey: IDKSGHOHJZZRDZ-YYLJBTEUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Capacity to inhibit [3H]-p CCK 8 binding to membrane preparations of CHO cells transfected with the rat CCK-B receptor
Measurement: Ki = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 668.62, ALogP 6.85, HBA 5, HBD 3, PSA 120.96, QED 0.24
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)Nc1cccc2ccccc12
InChIKey: SAEQKQVPZNTBGL-IDCGIGBZSA-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 695.64, ALogP 6.2, HBA 5, HBD 4, PSA 144.91, QED 0.18
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)Nc1cccc2ccccc12
InChIKey: SAEQKQVPZNTBGL-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 695.64, ALogP 6.2, HBA 5, HBD 4, PSA 144.91, QED 0.18
Compound (SMILES): NCCCNc1nc(-c2ccc(Br)cc2)cc2ncccc12
InChIKey: DEPZWPCYJCJMNI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 357.26, ALogP 3.82, HBA 4, HBD 2, PSA 63.83, QED 0.68
Compound (SMILES): C[C@H]1C(=O)c2ccc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
InChIKey: LSKIAVDUXFFGTG-HJPURHCSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha in competitive binding assay
Measurement: IC50 = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.47, ALogP 4.21, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): C[C@@H]1C(=O)c2ccc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
InChIKey: LSKIAVDUXFFGTG-MWTRTKDXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha in competitive binding assay
Measurement: IC50 = 3563 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.47, ALogP 4.21, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): O=C(OCc1ccccc1)[C@@H]1CCCN1C(=S)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: GQOAXLMXIQQPNP-SDIBUPNGSA-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 398.57, ALogP 4.04, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C(=C/c2ccccc2)c2ccccc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FYBMJYGUSUOFHS-CMFSLASXSA-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 789.94, ALogP 3.01, HBA 8, HBD 9, PSA 262.96, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C(F)=C/c2ccccc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YBQUCTNLNCQMEY-GRFJALDFSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 731.83, ALogP 1.78, 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/c2ccccc2[N+](=O)[O-])n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CWFFBAZLZHIIGR-FTGFBZEVSA-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): CN(C)CC(=O)CN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: ZIBPPAKDRLGRHD-XZJVENGMSA-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 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 543.62, ALogP 1.79, HBA 7, HBD 1, PSA 98.42, QED 0.51
Compound (SMILES): N[C@@H](CCP(=O)(O)O)C(=O)O
InChIKey: DDOQBQRIEWHWBT-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist potency against cloned human Metabotropic glutamate receptor 4 (mGluR-4)
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 183.1, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: LUAWMEQWFRZOOW-XKDYZDFQSA-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 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 626.8, ALogP 0.99, HBA 7, HBD 7, PSA 205.74, QED 0.15
Compound (SMILES): NC(=O)c1ccc(OCCn2ccnc2)cc1
InChIKey: DVALIYTWWUIPGC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 231.25, ALogP 1.06, HBA 4, HBD 1, PSA 70.14, QED 0.84
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(CSc2ccccc2)c(Cl)c1
InChIKey: MCUOQEQDMKEQTF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 373.91, ALogP 3.82, HBA 6, HBD 2, PSA 80, QED 0.8
Compound (SMILES): NCCCNc1nc(-c2cccc(OC(F)(F)F)c2)cc2ncccc12
InChIKey: JYDBMWYHCQHXMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 362.36, ALogP 3.96, HBA 5, HBD 2, PSA 73.06, QED 0.65
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)NCCCc1ccccc1
InChIKey: KNAQWLKHEMSQKQ-FICMROCWSA-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 = 1856 nM (pChEMBL 5.730000019073486)
Descriptors: MW 687.66, ALogP 5.15, HBA 5, HBD 4, PSA 144.91, QED 0.19
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)NCCc1ccccc1
InChIKey: YVLUCRUXFFOUAF-GEVKEYJPSA-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 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 659.61, ALogP 4.37, HBA 5, HBD 4, PSA 144.91, QED 0.25
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)Nc1cccc2c1CCCC2
InChIKey: UOBAAOMIWCFYNW-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 699.68, ALogP 5.92, HBA 5, HBD 4, PSA 144.91, QED 0.22
Compound (SMILES): CCCCCCCOc1ccc(C(=O)O)cc1CC(=O)C(F)(F)F
InChIKey: UEAQNGIIMSANRR-UHFFFAOYSA-N
Target: Group IID secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNK4
Assay: Compound was measured for the inhibitory activity against Secretory phospholipase A 2 (s-PLA2)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 346.35, ALogP 4.41, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): CCCCCCCCCCOP(=O)(O)c1cc(OCc2ccccc2)ccc1/C=C/C(=O)O
InChIKey: FXGSGUUTVKDHHH-FBMGVBCBSA-N
Target: Group IID secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNK4
Assay: Compound was measured for the inhibitory activity against Secretory phospholipase A 2 (s-PLA2)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 474.53, ALogP 6.33, HBA 4, HBD 2, PSA 93.06, QED 0.17
Compound (SMILES): CN(C)C(=O)CCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: ZBBJEXJYASHZEV-XGBAOLAVSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 543.62, ALogP 2.13, HBA 6, HBD 1, PSA 98.42, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCCCCOP(=O)(O)c1cccc2ccc(C(=O)O)cc12
InChIKey: MOEYQGVKJRPGLV-UHFFFAOYSA-N
Target: Group IID secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNK4
Assay: Compound was measured for the inhibitory activity against secretory-phospholipase A2 (s-PLA2)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 504.65, ALogP 8.63, HBA 3, HBD 2, PSA 83.83, QED 0.14
Compound (SMILES): O=C(O)c1ccc2cccc(C(=O)C(F)(F)F)c2c1
InChIKey: ASJPCQMGGRJUPD-UHFFFAOYSA-N
Target: Group IID secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNK4
Assay: Compound was measured for the inhibitory activity against Secretory phospholipase A 2 (s-PLA2)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 268.19, ALogP 3.28, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(SCc2ccccc2)c(Cl)c1
InChIKey: CIWCAKCCJMNWMV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 373.91, ALogP 3.82, HBA 6, HBD 2, PSA 80, QED 0.8
Compound (SMILES): NC(=O)c1ccccc1OCCn1ccnc1
InChIKey: MXYYVVKITIOHFO-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 231.25, ALogP 1.06, HBA 4, HBD 1, PSA 70.14, QED 0.84
Compound (SMILES): CCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1N
InChIKey: YQYHVLTYDHBBAF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 260.35, ALogP 1.02, HBA 6, HBD 3, PSA 106.02, QED 0.69
Compound (SMILES): NCCCNc1nc(-c2cccc(Cl)c2)cc2ncccc12
InChIKey: GOYXCTUAUOUVCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 312.8, ALogP 3.71, HBA 4, HBD 2, PSA 63.83, QED 0.7
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2n[nH]c(C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)n2)cc1
InChIKey: VEBFQZXMHJSCBY-SWXKUJDOSA-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 743.87, ALogP 1.29, HBA 9, HBD 8, PSA 274.69, 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(Cl)cc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NQVLOIYDAVSHMU-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 = 55000 nM (pChEMBL 4.260000228881836)
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(C(F)(F)F)cc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CHPRKJJVAJVJQU-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 781.84, ALogP 2.51, HBA 8, HBD 9, PSA 262.96, QED 0.04
Compound (SMILES): Cc1cccc(NC(=O)NC2CCc3ccccc3N(CC(=O)OC(C)(C)C)C2=O)c1
InChIKey: BEXFBMPJEUUUPA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 423.51, ALogP 3.81, HBA 4, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): O=C1c2ccc(O)cc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: AETJFEZDSLASSU-IXCJQBJRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human recombinant Estrogen receptor alpha was determined
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 459.54, ALogP 5.06, HBA 6, HBD 2, PSA 79.23, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RIZMYQPZIRYCQC-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 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 617.75, ALogP 2.46, HBA 6, HBD 7, PSA 205.43, QED 0.08
Compound (SMILES): CCc1ccc(-c2ccc3c(c2)C(=O)c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@H]32)cc1
InChIKey: AAQHGXPJHYKNDF-UARRHKHWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards cloned human ETB receptor
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 426.47, ALogP 4.74, HBA 3, HBD 2, PSA 91.67, QED 0.63
Compound (SMILES): O=C1c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccc(-c3cc(Cl)cc(Cl)c3)cc21
InChIKey: UUAWHNKOGOBWQF-LNRXMEIDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards cloned human ETB receptor
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 467.3, ALogP 5.49, HBA 3, HBD 2, PSA 91.67, QED 0.53
Compound (SMILES): c1ccc(Cc2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1
InChIKey: DTDOKRXSUWPVDY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of c-erbB-2 overexpressing HB4a cell proliferation
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.41, ALogP 4.84, HBA 4, HBD 2, PSA 66.49, QED 0.49
Compound (SMILES): O=C1c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccc(-c3ccccc3)cc21
InChIKey: IJKPAPFBDVRAPA-LNRXMEIDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards cloned human ETB receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.41, ALogP 4.18, HBA 3, HBD 2, PSA 91.67, QED 0.69
Compound (SMILES): Cc1cc(-c2cc3ccc(O)cc3s2)ccc1O
InChIKey: NEUUJMRQZLDXTH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor alpha.
Measurement: EC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 256.33, ALogP 4.29, HBA 3, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): Oc1ccc2cc(-c3ccc(O)c(F)c3)sc2c1
InChIKey: REONGODOQFAVDH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor alpha.
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 260.29, ALogP 4.12, HBA 3, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc3ccc(O)cc3s2)cc1
InChIKey: GLGSXNORTCZYDV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor alpha.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.33, ALogP 4.58, HBA 2, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): CC(=O)CC(C)C
InChIKey: NTIZESTWPVYFNL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 100.16, ALogP 1.62, HBA 1, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): CCOC(=O)CCCCNCC(O)COc1ccccc1C
InChIKey: XRBQYEOKDOQJNX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 309.41, ALogP 2.06, HBA 5, HBD 2, PSA 67.79, QED 0.48
Compound (SMILES): CCOC(=O)CCCNCC(O)COc1ccccc1C
InChIKey: IWRDVSYRRQXOBK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 295.38, ALogP 1.67, HBA 5, HBD 2, PSA 67.79, QED 0.51
Compound (SMILES): COC(=O)CCNCC(O)COc1ccccc1C
InChIKey: DYQHVMHNWPPXFI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 267.32, ALogP 0.89, HBA 5, HBD 2, PSA 67.79, QED 0.54
Compound (SMILES): O=C1c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccc(Br)cc21
InChIKey: PTGZJENBFJFKND-XUWVNRHRSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards cloned human ETB receptor
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.21, ALogP 3.28, HBA 3, HBD 2, PSA 91.67, QED 0.81
Compound (SMILES): COC(=O)CNCC(O)COc1ccccc1C
InChIKey: FDYLVSPICUBIRR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea.
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.3, ALogP 0.5, HBA 5, HBD 2, PSA 67.79, QED 0.69
Compound (SMILES): c1ccc(Cn2cnc3cc(Nc4ncnc5ccccc45)ccc32)cc1
InChIKey: STIOXNKQSXTMJD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of c-erbB-2 overexpressing HB4a cell proliferation
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 351.41, ALogP 4.77, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(=O)O)c1Br
InChIKey: FHPRDCVSJAUVBH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 0.02884 nM (pChEMBL 10.539999961853027)
Descriptors: MW 453.34, ALogP 3.42, HBA 7, HBD 3, PSA 133.58, QED 0.44