lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(CC[C@]12O[C@H](COC)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: BRRMALNHCZFHQD-MBMTYTAQSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene synthase from rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.55, ALogP 0.27, HBA 10, HBD 5, PSA 189.28, QED 0.18
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1(C)c1ccccc1
InChIKey: ONOMQMPECIEGFS-JQIJEIRASA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 315.37, ALogP 3.28, HBA 5, HBD 1, PSA 68.12, QED 0.69
Compound (SMILES): CNc1nc(-c2ccc(N(C)C)cc2)cc2ncccc12
InChIKey: BREWRMYGMSBIMN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 278.36, ALogP 3.4, HBA 4, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): O/N=C1\c2ccc(O)cc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: PABHZRMPKXHYHB-MCITUVFDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha in competitive binding assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 474.56, ALogP 5.06, HBA 7, HBD 3, PSA 94.75, QED 0.34
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(c3)C(=O)N(CCC3CCNCC3)C4)C(=O)O)cccc12
InChIKey: UHXYWDOTWSWKJY-SANMLTNESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for purified alpha IIb beta-3 integrin
Measurement: ED50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 607.73, ALogP 2.41, HBA 7, HBD 4, PSA 148.15, QED 0.26
Compound (SMILES): O=C(CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)O)Nc1cccc2ccccc12
InChIKey: JLRFGTLIJKKOHD-ZSXSBBPPSA-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 695.64, ALogP 6.2, HBA 5, HBD 4, PSA 144.91, QED 0.18
Compound (SMILES): CN(Cc1ccccc1)C(=O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)O
InChIKey: KWHPSBAKIHLJHM-CPRJBALCSA-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 673.64, ALogP 5.06, HBA 5, HBD 3, PSA 136.12, QED 0.27
Compound (SMILES): O=C(C[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)O)Nc1cccc2ccccc12
InChIKey: CJCJUHIKMMSLOK-XIJSCUBXSA-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 681.62, ALogP 5.81, HBA 5, HBD 4, PSA 144.91, QED 0.2
Compound (SMILES): NCCCNc1nc(-c2cccc(-c3ccsc3)c2)cc2ncccc12
InChIKey: VRBRXXBRNMHSPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 360.49, ALogP 4.79, HBA 5, HBD 2, PSA 63.83, QED 0.49
Compound (SMILES): O=C(O)CCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCCCc2ccc(O)cc2)co1
InChIKey: DXWKKRIUHITYAY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 518.61, ALogP 4.65, HBA 6, HBD 3, PSA 121.89, QED 0.3
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N(C)[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: DNHHFQHMGNZUOW-ARBHAYAYSA-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 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1062.29
Compound (SMILES): CC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O)C(=O)O
InChIKey: KSSHTSOSCFKFRS-VJBWXMMDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.64, ALogP 3.23, HBA 5, HBD 4, PSA 112.46, QED 0.46
Compound (SMILES): O=C1c2ccc(O)cc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: AETJFEZDSLASSU-XTEPFMGCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha in competitive binding assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 459.54, ALogP 5.06, HBA 6, HBD 2, PSA 79.23, QED 0.54
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)CSc1ccc2ccccc2n1)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O
InChIKey: UDNLRUDZHBXCON-OFSOJUDTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 634.78, ALogP 6.59, HBA 6, HBD 3, PSA 113.32, QED 0.14
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](N(C)C(=O)[C@H](N)Cc2ccc(O)cc2)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: MRUDPTFRARWCOJ-UWSKEZGXSA-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 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1062.29
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZYZIUEVCVLJYFN-ACHDUQACSA-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 = 316 nM (pChEMBL 6.5)
Descriptors: MW 1046.29
Compound (SMILES): CC(C)C[C@H](CS)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O
InChIKey: YKHOQKKUOWOUDP-CTNGQTDRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 429.63, ALogP 3.95, HBA 4, HBD 3, PSA 63.13, QED 0.63
Compound (SMILES): CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: OONXADPQRATYFL-GCJKJVERSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.6, ALogP 3.45, HBA 4, HBD 5, PSA 123.32, QED 0.17
Compound (SMILES): CCCNC(=O)c1coc(C2C3CCC(O3)C2Cc2ccccc2CCC(=O)O)n1
InChIKey: LMMMTAMTZBRQTD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 412.49, ALogP 3.34, HBA 5, HBD 2, PSA 101.66, QED 0.66
Compound (SMILES): CNC(=O)c1coc(C2C3CCC(O3)C2Cc2ccccc2CCC(=O)O)n1
InChIKey: XRRNUAXUYMWVSW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 384.43, ALogP 2.56, HBA 5, HBD 2, PSA 101.66, QED 0.76
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)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: BJGMUCNXLCWWGI-ARBHAYAYSA-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 = 1255 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1062.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)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: NGISEDHBPLFVJG-ARBHAYAYSA-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 1062.29
Compound (SMILES): CC(C)C[C@H](CN(O)C=O)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O
InChIKey: IZYWROOEWSDARX-IRLDBZIGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 456.59, ALogP 2.87, HBA 5, HBD 3, PSA 103.67, QED 0.34
Compound (SMILES): NC1(C(=O)O)CC1c1cccc(O)c1
InChIKey: QJIGJBFNKLGGML-UHFFFAOYSA-N
Target: Aromatic-L-amino-acid decarboxylase (SINGLE PROTEIN), Sus scrofa
UniProt: P80041
Assay: Inhibitory activity against pig kidney L-aromatic amino acid decarboxylase (Dopamine decarboxylase)
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 193.2, ALogP 0.66, HBA 3, HBD 3, PSA 83.55, QED 0.64
Compound (SMILES): CN(Cc1ccccc1)C(=O)C[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)O
InChIKey: AZJJYLZQEJYCFL-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 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 659.61, ALogP 4.67, HBA 5, HBD 3, PSA 136.12, QED 0.3
Compound (SMILES): O=C(c1ccc2oc(-c3cccc(Cn4cc(C(F)(F)F)ccc4=O)n3)cc2c1)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: USHOFLILTZQGQI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 628.61, ALogP 6.49, HBA 7, HBD 0, PSA 97.88, QED 0.22
Compound (SMILES): O=C(c1ccc2oc(-c3cc(Cn4cc(C(F)(F)F)ccc4=O)ccn3)cc2c1)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: VUIRWRNDQMSGNK-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 628.61, ALogP 6.49, HBA 7, HBD 0, PSA 97.88, QED 0.22
Compound (SMILES): O=C(c1ccc2oc(CN3CCC[C@@H](n4cc(C(F)(F)F)ccc4=O)C3)cc2c1)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: BGUKJIRWJBBKFX-HHHXNRCGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 634.66, ALogP 6.21, HBA 7, HBD 0, PSA 88.23, QED 0.26
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]1S(=O)(=O)C(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: VUPHLEZDJPQNQD-KHMBHJAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at PH 6.0
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 606.87, ALogP 4.49, HBA 6, HBD 4, PSA 132.8, QED 0.22
Compound (SMILES): CC(N)Cc1c[nH]c2ccccc12
InChIKey: QSQQQURBVYWZKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 174.25, ALogP 2.06, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): O=C1c2ccc(O)cc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccccc1
InChIKey: INQOTYZWBQTUMF-IXCJQBJRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha in competitive binding assay
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 443.54, ALogP 5.36, HBA 5, HBD 1, PSA 59, QED 0.56
Compound (SMILES): CN(CC(=O)O)C(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: QFWDWGKMJFQQKU-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 = 1566 nM (pChEMBL 5.800000190734863)
Descriptors: MW 512.43, ALogP 3.6, HBA 4, HBD 2, PSA 107.02, QED 0.55
Compound (SMILES): COc1cc(CC(C)N)cc(OC)c1OC
InChIKey: WGTASENVNYJZBK-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 225.29, ALogP 1.6, HBA 4, HBD 1, PSA 53.71, QED 0.83
Compound (SMILES): COc1cccc(OC)c1CC(C)N
InChIKey: OHGNLLDQBKOWJW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 195.26, ALogP 1.59, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): CN(C(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)c1ccc(C(=O)O)cc1
InChIKey: XRYLVHBLLFPJHV-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 = 1421 nM (pChEMBL 5.849999904632568)
Descriptors: MW 574.5, ALogP 5.42, HBA 4, HBD 2, PSA 107.02, QED 0.44
Compound (SMILES): CC(C)[C@H]1C(=O)c2ccc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
InChIKey: OOVBKUSHJKIKBY-UKILVPOCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha in competitive binding assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.53, ALogP 4.85, HBA 5, HBD 1, PSA 59, QED 0.74
Compound (SMILES): C=C(CC[C@]12O[C@H](C(C)=O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: XVJDYGZYSUHJJS-JCCMDRTQSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene synthase from rats
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 536.53, ALogP 0.21, HBA 10, HBD 5, PSA 197.12, QED 0.19
Compound (SMILES): C=C(CC[C@]12O[C@H](CO)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: LRGVTWRPPWRUHN-OYIKLAANSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition of rat squalene synthase
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 524.52, ALogP -0.39, HBA 10, HBD 6, PSA 200.28, QED 0.16
Compound (SMILES): C=C(CC[C@]12O[C@H](CNS(=O)(=O)C(F)(F)F)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: XABUMMROFYVTIR-KLNZUXGYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene synthase from rats
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 807.83, ALogP 3.24, HBA 12, HBD 5, PSA 232.29, QED 0.08
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCCCCC(=O)NCCCOc4cccc(CN5CCCCC5)c4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: PJFKIFQLCRIBRM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 816.02, ALogP 6.58, HBA 8, HBD 4, PSA 153.7, QED 0.08
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCCC(=O)NCCCOc4cccc(CN5CCCCC5)c4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: BUPULZSGJRTAJI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 787.96, ALogP 5.8, HBA 8, HBD 4, PSA 153.7, QED 0.1
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCC(=O)NCCCOc4cccc(CN5CCCCC5)c4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: HTOJUIVQXWRKOG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 773.93, ALogP 5.41, HBA 8, HBD 4, PSA 153.7, QED 0.11
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)Nc1cccc(C(=O)O)c1
InChIKey: OJFORVQXYJQISL-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 560.48, ALogP 5.39, HBA 4, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)Nc1ccc(C(=O)O)cc1
InChIKey: DZZCNFRSQJZKRR-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 = 1763 nM (pChEMBL 5.75)
Descriptors: MW 560.48, ALogP 5.39, HBA 4, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): C=CCC1=CC2(OCC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C
InChIKey: CMOUECQCCIRCLJ-AOZNCDOOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitor concentration required to block 50 of the specific [3H]PAF binding to rabbit platelet membranes.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.45, ALogP 4.16, HBA 5, HBD 0, PSA 53.99, QED 0.67
Compound (SMILES): CC(C)NCC(O)c1cc(O)cc(O)c1
InChIKey: LMOINURANNBYCM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to beta-2 adrenergic receptor (unknown origin) at 1 to 10000 nM
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): CNCC(O)c1ccc(O)cc1
InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 167.21, ALogP 0.64, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): CCCCC(NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)O
InChIKey: FMTBEYAUNVFWLZ-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 = 1056 nM (pChEMBL 5.980000019073486)
Descriptors: MW 554.52, ALogP 4.81, HBA 4, HBD 3, PSA 115.81, QED 0.36
Compound (SMILES): O=C(O)CCNC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: UGYJMHLSEXFRHE-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 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 512.43, ALogP 3.65, HBA 4, HBD 3, PSA 115.81, QED 0.47
Compound (SMILES): COc1ccc(-c2cc3ncc(Br)cc3c(NCCCN)n2)cc1
InChIKey: PBBPAOSLOWQMIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 387.28, ALogP 3.83, HBA 5, HBD 2, PSA 73.06, QED 0.63
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)Nc1ccccc1C(=O)O
InChIKey: VKYBCBMSAYASIX-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 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 560.48, ALogP 5.39, HBA 4, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCC(=O)NCCCOc4cccc(CN5CCCCC5)c4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: KBPBCEDQPUACDU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 759.91, ALogP 5.02, HBA 8, HBD 4, PSA 153.7, QED 0.12
Compound (SMILES): CC(C)C[C@H](CC(=O)O)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O
InChIKey: AKWKBACKRMYPRV-NQIIRXRSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 441.57, ALogP 3.5, HBA 4, HBD 3, PSA 100.43, QED 0.64
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: BIFUXSNCFINSQX-WUBHUQEYSA-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 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 588.53, ALogP 4.87, HBA 4, HBD 3, PSA 115.81, QED 0.37
Compound (SMILES): CN(C(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(Cc1ccccc1)C(=O)O
InChIKey: VSFBBOFLBYHSKG-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 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 602.56, ALogP 5.21, HBA 4, HBD 2, PSA 107.02, QED 0.39
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: PIYDYCRLWMMAED-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 604.53, ALogP 4.57, HBA 5, HBD 4, PSA 136.04, QED 0.31
Compound (SMILES): COc1cc(OC)c(CC(C)N)c(OC)c1
InChIKey: DDGNOUVDFKXADP-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 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 225.29, ALogP 1.6, HBA 4, HBD 1, PSA 53.71, QED 0.83
Compound (SMILES): COc1ccc(-c2cc3ncccc3c(NCCN)n2)cc1
InChIKey: APHUFLOZYYRYPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 294.36, ALogP 2.68, HBA 5, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): COc1ccc(-c2cc3ncc(-c4ccccc4)cc3c(NCCCN)n2)cc1
InChIKey: SSVBOYPSZFHDDC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 384.48, ALogP 4.73, HBA 5, HBD 2, PSA 73.06, QED 0.45
Compound (SMILES): COc1ccc(CC(C)N)c(OC)c1
InChIKey: DQWOZMUBHQPFFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 4475 nM (pChEMBL 5.349999904632568)
Descriptors: MW 195.26, ALogP 1.59, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): CN(C(=O)[C@@H](CCC(=O)O)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)c1ccccc1
InChIKey: VLMSFPMXZNKXCW-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 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 659.61, ALogP 5.07, HBA 5, HBD 3, PSA 136.12, QED 0.29
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](CC(=O)O)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: GCKJLORRSPKGPL-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 659.61, ALogP 4.67, HBA 5, HBD 3, PSA 136.12, QED 0.3
Compound (SMILES): NCCCNc1nc(-c2cccs2)cc2ncccc12
InChIKey: KNJVMUQIMMIFRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 284.39, ALogP 3.12, HBA 5, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)O)CC(C)C
InChIKey: BQOKFWQTKSZIMZ-GCJKJVERSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 443.59, ALogP 4.03, HBA 3, HBD 4, PSA 111.29, QED 0.33
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)NCc1cccc2ccccc12
InChIKey: FZOXRVKTDSMVKZ-FSRLHOSWSA-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 709.67, ALogP 5.87, HBA 5, HBD 4, PSA 144.91, QED 0.17
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N(C)[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: IYZVLEAIOOUSGP-ARBHAYAYSA-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 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1062.29
Compound (SMILES): C=C(CC[C@]12O[C@H](CN=C(N)N)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: SOWPZCUHZXCWAL-IZTNVKLCSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene synthase from rats
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 717.81, ALogP 2.07, HBA 11, HBD 6, PSA 250.52, QED 0.04
Compound (SMILES): C=C(CC[C@]12O[C@H](CNC(N)=O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: LFUSWWZJGJBCJQ-IZTNVKLCSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene synthase from rats
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 718.8, ALogP 2.47, HBA 11, HBD 6, PSA 241.24, QED 0.07
Compound (SMILES): C=C(CC[C@]12O[C@H](COC)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: DBCMOYRGFLGJEM-ULVCARPJSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene synthase from rats
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 690.78, ALogP 3.45, HBA 11, HBD 4, PSA 195.35, QED 0.1
Compound (SMILES): CC(=O)Nc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: SJPAJKBJSWDUHF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 274.33, ALogP 0.83, HBA 6, HBD 3, PSA 109.1, QED 0.74
Compound (SMILES): C[C@H](NP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: XSPSHVZTVUMHEX-YJBOKZPZSA-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 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 418.39, ALogP 3.31, HBA 5, HBD 2, PSA 105.17, QED 0.63
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: WASDPFOBCFCNLA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 360.42, ALogP 0.11, HBA 8, HBD 2, PSA 118.77, QED 0.79
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(C#Cc2ccccc2)cc1
InChIKey: RHWDIRJXQZTTLX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 317.4, ALogP 2.27, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(O)cc1
InChIKey: SJSNBTUQKPFFQU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 233.28, ALogP 0.58, HBA 6, HBD 3, PSA 100.23, QED 0.66
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(SCc2ccc(Cl)cc2)cc1
InChIKey: SKDQWINKXYBUSB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 373.91, ALogP 3.82, HBA 6, HBD 2, PSA 80, QED 0.8
Compound (SMILES): CN(C)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCN(C)C)C3=O
InChIKey: JFCQULJQIZSKEP-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 436.51, ALogP 1.94, HBA 6, HBD 0, PSA 81.24, QED 0.59
Compound (SMILES): C[C@H](NP(=O)([O-])[O-])C(=O)N1CCC[C@H]1C(=O)[O-].[K+].[K+].[K+]
InChIKey: AILVYGVMNOGCEO-VDBFCSKJSA-K
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 266.19, ALogP -0.87, HBA 3, HBD 4, PSA 127.17, QED 0.49
Compound (SMILES): C[C@H](NP(=O)([O-])OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-].[K+].[K+]
InChIKey: ATOGCYBIVTXMJD-JBUFHSOLSA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 356.32, ALogP 1.36, HBA 4, HBD 3, PSA 116.17, QED 0.63
Compound (SMILES): COc1ccc(CN2C(=O)C(C(C#N)C(=O)O)c3cc(F)ccc32)cc1
InChIKey: AMJKSWMIEPADRT-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 354.34, ALogP 2.69, HBA 4, HBD 1, PSA 90.63, QED 0.89
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(SCc2ccccc2)cc1
InChIKey: DUGQTGGEJXSJQG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 339.47, ALogP 3.16, HBA 6, HBD 2, PSA 80, QED 0.84
Compound (SMILES): Cc1cccc(SCc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)c1
InChIKey: CEOABUQWSOCGIL-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 353.5, ALogP 3.47, HBA 6, HBD 2, PSA 80, QED 0.82
Compound (SMILES): Cc1ccccc1SCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: YIMNJGMTEZDFCY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 353.5, ALogP 3.47, HBA 6, HBD 2, PSA 80, QED 0.82
Compound (SMILES): CCCCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: PNTYAMMBWDFQRG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 317.44, ALogP 2.83, HBA 6, HBD 2, PSA 89.23, QED 0.76
Compound (SMILES): Cc1cc(C)c2c(c1)COP(=O)(OCC1C=CC(n3cc(C)c(=O)[nH]c3=O)O1)O2
InChIKey: JYKKHTPNZTYTKR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.36, ALogP 2.65, HBA 8, HBD 1, PSA 108.85, QED 0.6
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1C[C@H](Oc2ccc(F)cc2F)C[C@@H]1C(=O)O
InChIKey: WXEZVXRUAQPIJB-VGIXQKKKSA-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 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 621.68, ALogP 5.43, HBA 5, HBD 3, PSA 120.96, QED 0.31
Compound (SMILES): N#Cc1cccc(OCCn2ccnc2)c1
InChIKey: PGURGONKHRCRQQ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 213.24, ALogP 1.83, HBA 4, HBD 0, PSA 50.84, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc(OCCCn2ccnc2)cc1
InChIKey: GBCFDCUWUCPDED-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 274.32, ALogP 2.53, HBA 5, HBD 0, PSA 53.35, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: SEWBMHKHQJRBPR-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 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 613.67, ALogP -0.47, HBA 9, HBD 7, PSA 248.88, QED 0.1
Compound (SMILES): Cc1ccc(CN2C(=O)C(C(C#N)C(=O)O)c3cc(Br)ccc32)cc1
InChIKey: LRGPZOADJXZOAO-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.24, ALogP 3.61, HBA 3, HBD 1, PSA 81.4, QED 0.85
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)O
InChIKey: DDIMOHDQZATCIL-QYZOEREBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.64, ALogP 3.68, HBA 5, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): COc1ccc(-c2cc3ncccc3c(N)n2)cc1
InChIKey: JVBSWOACVWUZRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 1, PSA 61.03, QED 0.76
Compound (SMILES): CNc1nc(-c2ccc(OC)cc2)nc2ccccc12
InChIKey: APFRZFWAWFZNEJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.32, ALogP 3.35, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): N#CC(C(=O)O)C1C(=O)N(Cc2ccc(F)cc2)c2ccccc21
InChIKey: BCEXTINXRJCDKM-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 324.31, ALogP 2.68, HBA 3, HBD 1, PSA 81.4, QED 0.94
Compound (SMILES): COc1ccc2c(c1)C(C(C#N)C(=O)O)C(=O)N2
InChIKey: QXFBITQSWAVKIS-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 246.22, ALogP 0.96, HBA 4, HBD 2, PSA 99.42, QED 0.83
Compound (SMILES): N#CC(C(=O)O)C1C(=O)Nc2ccc(Br)cc21
InChIKey: SWKKKQCTKMAWMV-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 295.09, ALogP 1.71, HBA 3, HBD 2, PSA 90.19, QED 0.87
Compound (SMILES): CC(C)c1[nH]c2ccccc2c1Cn1ccnc1
InChIKey: NZXGMVRYQLENHC-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 239.32, ALogP 3.54, HBA 2, HBD 1, PSA 33.61, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(OCCn2ccnc2)cc1
InChIKey: BJKWBRMUNIGIIT-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 267.31, ALogP 0.61, HBA 5, HBD 1, PSA 87.21, QED 0.86
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC12CC3CC(CC(C3)C1)C2)C(N)=O
InChIKey: HLYMALJGGSJXSQ-LRXAJSJSSA-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 660.82, ALogP 1.19, HBA 7, HBD 7, PSA 205.74, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(O)c1
InChIKey: PTFIPECGHSYQNR-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Bos taurus
UniProt: P08487
Assay: Inhibition of bovine brain PI-PLCgamma1
Measurement: IC50 = 57960 nM (pChEMBL 4.239999771118164)
Descriptors: MW 304.52, ALogP 7.03, HBA 1, HBD 1, PSA 20.23, QED 0.37
Compound (SMILES): O=C(O)Cc1ccccc1OCCn1ccnc1
InChIKey: XHXZRHCRJTVDOI-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.27, ALogP 1.59, HBA 4, HBD 1, PSA 64.35, QED 0.84
Compound (SMILES): O=C(O)c1ccccc1OCCn1ccnc1
InChIKey: BEBSHFUCHIOXDG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.24, ALogP 1.66, HBA 4, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): CCOP(=O)([O-])N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-].[K+].[K+]
InChIKey: TVEBTARCRHOETM-FOMWZSOGSA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 294.24, ALogP 0.18, HBA 4, HBD 3, PSA 116.17, QED 0.6
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(NCCCN)n2)cc1
InChIKey: RIWJHDIYQSQOAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho-BLNK level preincubated for 30 mins followed by anti-IgM stimulation measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 321.43, ALogP 3.12, HBA 5, HBD 2, PSA 67.07, QED 0.68
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(NCc3ccc(N)cc3)n2)cc1
InChIKey: LJUQTFAXROCZHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 369.47, ALogP 4.56, HBA 5, HBD 2, PSA 67.07, QED 0.51
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(NCc3ccccc3N)n2)cc1
InChIKey: CSZMADNBNGHEAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 369.47, ALogP 4.56, HBA 5, HBD 2, PSA 67.07, QED 0.51
Compound (SMILES): CCNC(=O)CCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: QXAMGYSAHFAZTP-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 543.62, ALogP 2.18, HBA 6, HBD 2, PSA 107.21, QED 0.49
Compound (SMILES): O=C(CCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1)N1CCC1
InChIKey: SIJLSIJRZDSJNG-YMLOERMTSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 555.64, ALogP 2.28, HBA 6, HBD 1, PSA 98.42, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)N1CCC[C@H]1C(=O)OCCCc1ccc(Br)cc1)c1ccccc1
InChIKey: OTMXBUATWKZWBL-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.38, ALogP 4.86, HBA 3, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(OC)c1C(=O)O
InChIKey: AFDSGPNKWBGVCV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 362.55, ALogP 7.03, HBA 2, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)NCCSCc3csc(N=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: KPVDSHPOPXBPGL-SANMLTNESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 641.78, ALogP 3.67, HBA 8, HBD 5, PSA 180.19, QED 0.1
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2ccccc2)c1
InChIKey: PTYFCLOWVVBYSX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 323.4, ALogP 2.45, HBA 6, HBD 2, PSA 89.23, QED 0.9
Compound (SMILES): COc1cc(/C=C/C(=O)OC[C@@]23CC[C@@]4(C(=O)O)CCC(C)(C)C[C@H]4C2=CCC2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@]23C)ccc1O
InChIKey: HIFZHAYMNQEZKV-XUJPUGDESA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: Inhibitory concentration was evaluated against phospholipase C-gamma1
Measurement: IC50 = 35660 nM (pChEMBL 4.449999809265137)
Descriptors: MW 648.88, ALogP 8.18, HBA 6, HBD 3, PSA 113.29, QED 0.16
Compound (SMILES): COc1cc(/C=C\C(=O)OC[C@@]23CC[C@@]4(C(=O)O)CCC(C)(C)C[C@H]4C2=CCC2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@]23C)ccc1O
InChIKey: HIFZHAYMNQEZKV-PMIDYDSFSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: Inhibitory concentration was evaluated against phospholipase C-gamma1
Measurement: IC50 = 44550 nM (pChEMBL 4.349999904632568)
Descriptors: MW 648.88, ALogP 8.18, HBA 6, HBD 3, PSA 113.29, QED 0.16
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)NC1CCCc2ccccc21
InChIKey: DXEVDZMNAQUVMY-GBYJYRDPSA-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 699.68, ALogP 5.6, HBA 5, HBD 4, PSA 144.91, QED 0.23