lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)[C@H]1CC(CC(=O)N2CC[C@@H](O)C2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: FXUWJFZELUGOAQ-YPHDSLMMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of human recombinant ADAM10
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 458.56, ALogP 0.86, HBA 6, HBD 3, PSA 113.42, QED 0.45
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](CC(=O)N2CCCCC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: SPGSQKKTHWOODB-BVSLBCMMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of human recombinant ADAM10
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 456.59, ALogP 2.28, HBA 5, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): O=C(NO)[C@H]1C[C@H](CC(=O)N2CCCCC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: SPGSQKKTHWOODB-HJNYFJLDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of human recombinant ADAM10
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 456.59, ALogP 2.28, HBA 5, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): CC(C)c1cccc(C2CCN(C(=O)[C@H]3CC[C@H](CC(=O)N4CCCCC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: ZABUEZYWKJKVJI-MZBJOSPHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of human recombinant ADAM10
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 497.68, ALogP 4.46, HBA 4, HBD 2, PSA 89.95, QED 0.45
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2)C1
InChIKey: JCUPFAYKRRSZKS-MAARLIENSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma by competitive radioimmunoassay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 491.69, ALogP 4.81, HBA 4, HBD 3, PSA 73.83, QED 0.37
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1
InChIKey: LGUUOHMUYOBFQP-MAARLIENSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 508.15, ALogP 5.32, HBA 4, HBD 3, PSA 73.83, QED 0.33
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Br)c2)C1
InChIKey: IMIQDRNXOVJGET-MAARLIENSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma by competitive radioimmunoassay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 552.6, ALogP 5.43, HBA 4, HBD 3, PSA 73.83, QED 0.3
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(C#N)c2)C1
InChIKey: ONKKEMDBPZGQOS-IUAQSZDVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma by competitive radioimmunoassay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 498.71, ALogP 4.54, HBA 5, HBD 3, PSA 97.62, QED 0.37
Compound (SMILES): C[C@@H](N[C@@H]1CCCc2c1[nH]c1ccc(Br)cc21)c1ccccc1
InChIKey: UBCANUJMHQFBRX-BFUOFWGJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 369.31, ALogP 5.66, HBA 1, HBD 2, PSA 27.82, QED 0.61
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)NCc1ccccc1
InChIKey: DWMCRHSIZLSSQY-LFIBNONCSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 315.38, ALogP 3.7, HBA 2, HBD 2, PSA 68.68, QED 0.57
Compound (SMILES): CC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: MGDLXWNOFLIMLL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 556.6, ALogP 7.18, HBA 5, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): CCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: SIHDSSYICQEWRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 570.63, ALogP 7.57, HBA 5, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): CC(C)(O)C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: PWOYMKJIMNIRGL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 600.66, ALogP 6.93, HBA 6, HBD 2, PSA 85.22, QED 0.24
Compound (SMILES): O=C(O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC#CCO)c2c1CCCC2
InChIKey: LSQBHBUVOUMWSA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 572.6, ALogP 6.15, HBA 6, HBD 2, PSA 85.22, QED 0.28
Compound (SMILES): Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(-n3ccccc3=O)cn2c1C
InChIKey: YPDJKJWWTFDCSB-UNMCSNQZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 386.46, ALogP 3.17, HBA 6, HBD 2, PSA 71.56, QED 0.57
Compound (SMILES): Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(-n3cncn3)cn2c1C
InChIKey: FTQWKXRWLDQPEE-OALUTQOASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 360.42, ALogP 2.6, HBA 7, HBD 2, PSA 80.27, QED 0.59
Compound (SMILES): Cc1nc2c3c(c(-n4ccccc4=O)cn2c1C)CC[C@@H](c1ccccc1)N3
InChIKey: GFGBAMIIMZDJCH-IBGZPJMESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 370.46, ALogP 4.2, HBA 5, HBD 1, PSA 51.33, QED 0.58
Compound (SMILES): Cc1nc2c3c(c(-n4cncn4)cn2c1C)CC[C@@H](c1ccccc1)N3
InChIKey: ZGALKRMWGKUOEJ-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 344.42, ALogP 3.63, HBA 6, HBD 1, PSA 60.04, QED 0.6
Compound (SMILES): Cc1cccc(C)c1COc1cc(-n2ccccc2=O)cn2c(C)c(C)nc12
InChIKey: DJKTUOFJPXSXPC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 373.46, ALogP 4.3, HBA 5, HBD 0, PSA 48.53, QED 0.54
Compound (SMILES): N#Cc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: JPZXODFKBNJWRN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mouse Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 406.49, ALogP 3.81, HBA 6, HBD 0, PSA 68.94, QED 0.51
Compound (SMILES): NC(=O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: BXINLBSXEZUXRW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 424.51, ALogP 3.04, HBA 6, HBD 1, PSA 88.24, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: QRGLOHALUOQSDT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 460.56, ALogP 2.59, HBA 7, HBD 1, PSA 105.31, QED 0.49
Compound (SMILES): CN(C)Cc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: YAHTVMUYWFSGED-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 438.58, ALogP 4, HBA 6, HBD 0, PSA 48.39, QED 0.45
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1F)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)c2ccccc12
InChIKey: QPLXVJKTTPASAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 497.41, ALogP 6, HBA 4, HBD 4, PSA 111.9, QED 0.23
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)c2ccccc12
InChIKey: MQOLDYZYFOPBCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 429.41, ALogP 4.98, HBA 4, HBD 4, PSA 111.9, QED 0.32
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)c2ccccc12
InChIKey: DMGJFEIYBSAQDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 447.4, ALogP 5.12, HBA 4, HBD 4, PSA 111.9, QED 0.31
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ccccc23)c1
InChIKey: WUSFXXWYVCRBMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 467.53, ALogP 6.14, HBA 4, HBD 4, PSA 111.9, QED 0.25
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)c2ccccc12
InChIKey: DZFSGHUSRGJTTD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 564.52, ALogP 5.7, HBA 6, HBD 4, PSA 124.37, QED 0.22
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1
InChIKey: OWYWZVRZIUBCOM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 in HEK293 cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 349.42, ALogP 3.73, HBA 4, HBD 1, PSA 82.85, QED 0.78
Compound (SMILES): Cc1c(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)cccc1[N+](=O)[O-]
InChIKey: DNRZWBHDJDBVBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 357.35, ALogP 2.08, HBA 6, HBD 2, PSA 114.48, QED 0.29
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cc(C(=O)O)cc3c2OCO3)o1
InChIKey: HQSFMLOPBZPPJJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 71570 nM (pChEMBL 4.139999866485596)
Descriptors: MW 386.34, ALogP 1.29, HBA 7, HBD 3, PSA 127.1, QED 0.41
Compound (SMILES): CC(=O)n1c(C(=O)N2CCC(F)(F)CC2)cc2cc(OC3CCN(C(C)C)CC3)ccc21
InChIKey: YQJFPHXEYANWMY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.53, ALogP 4.42, HBA 5, HBD 0, PSA 54.78, QED 0.7
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3S(C)(=O)=O)CC1
InChIKey: LYADNSNBFMPRRX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.58, ALogP 3.57, HBA 6, HBD 0, PSA 71.85, QED 0.65
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: JJUXTBHSVHDWIR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 563.64, ALogP 5.14, HBA 6, HBD 0, PSA 71.85, QED 0.42
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3CC#N)CC1
InChIKey: YNWCMSVQZYRISW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.53, ALogP 4.29, HBA 5, HBD 0, PSA 61.5, QED 0.69
Compound (SMILES): CC(C)c1cccc(C2CCN(C(=O)[C@H]3CC[C@@H](CC(=O)N4CCCCC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: ZABUEZYWKJKVJI-NYMACZPPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 497.68, ALogP 4.46, HBA 4, HBD 2, PSA 89.95, QED 0.45
Compound (SMILES): CC(C)N(C)c1nc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH]1
InChIKey: BAONEWWKELUVQJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1 receptor expressed in CHO-K1 cells assessed as inhibition of MCH-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 404.44, ALogP 5, HBA 3, HBD 2, PSA 61.02, QED 0.61
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(C(F)(F)F)c2)C1
InChIKey: GEUJKUOGQLWBLE-FULLSBAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma by competitive radioimmunoassay
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 541.7, ALogP 5.69, HBA 4, HBD 3, PSA 73.83, QED 0.3
Compound (SMILES): CCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1
InChIKey: POOZBAOSQBKQOC-WGHVJBFBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma by competitive radioimmunoassay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 522.17, ALogP 5.71, HBA 4, HBD 3, PSA 73.83, QED 0.29
Compound (SMILES): O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)O
InChIKey: OZWKMVRBQXNZKK-NSHDSACASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 255.27, ALogP 2.29, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): C[C@H](O)C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: BHFPIRBQUYNQBU-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 586.63, ALogP 6.54, HBA 6, HBD 2, PSA 85.22, QED 0.26
Compound (SMILES): COCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: HCESSSWSQIVDJX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 586.63, ALogP 6.81, HBA 6, HBD 1, PSA 74.22, QED 0.25
Compound (SMILES): COCCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: PBWAQRHLZVZJGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 600.66, ALogP 7.2, HBA 6, HBD 1, PSA 74.22, QED 0.17
Compound (SMILES): O=C(O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC#Cc2cccnc2)c2c1CCCC2
InChIKey: NUJKYSJRDHOZSO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 619.66, ALogP 7.6, HBA 6, HBD 1, PSA 77.88, QED 0.18
Compound (SMILES): CCC#CCOc1cc(COc2cccc(C(F)(F)F)c2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: NWDFSOFWSIMVJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 570.63, ALogP 7.57, HBA 5, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): Cc1cccc(C)c1CCc1cc(-n2ccccc2=O)cn2c(C)c(C)nc12
InChIKey: XHVSEFQNZWHSNK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.48, ALogP 4.5, HBA 4, HBD 0, PSA 39.3, QED 0.53
Compound (SMILES): CC(=O)NCc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: FVUDSNFHNJZONL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mouse Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 452.56, ALogP 3.58, HBA 6, HBD 1, PSA 74.25, QED 0.48
Compound (SMILES): CC(C)(N)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: WLZLUGVHAHGDCQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mouse Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 438.58, ALogP 4.14, HBA 6, HBD 1, PSA 71.17, QED 0.51
Compound (SMILES): O=C(O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: OKUDYOSQRBEFPD-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 2261 nM (pChEMBL 5.650000095367432)
Descriptors: MW 425.49, ALogP 3.64, HBA 6, HBD 1, PSA 82.45, QED 0.52
Compound (SMILES): OCc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: TWEPAIWYLUBDHG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 411.51, ALogP 3.43, HBA 6, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)c21
InChIKey: RATCYQKDLOBADC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 495.82, ALogP 5.51, HBA 5, HBD 3, PSA 101.04, QED 0.32
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c4ccccc34)c21
InChIKey: UDZHIDPHWCOFEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 527.89, ALogP 6.52, HBA 5, HBD 3, PSA 101.04, QED 0.25
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c4ccccc34)c21
InChIKey: UCNCNYFQDLOESI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 511.44, ALogP 6.01, HBA 5, HBD 3, PSA 101.04, QED 0.26
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cccc(C(C)(C)C)c4)c4ccccc34)c21
InChIKey: DIKYFMVHLLRVPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 481.56, ALogP 6.15, HBA 5, HBD 3, PSA 101.04, QED 0.29
Compound (SMILES): CCc1cccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1
InChIKey: XRVONSQFOBRPPS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 in HEK293 cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.44, ALogP 3.98, HBA 4, HBD 1, PSA 82.85, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(C4CC4)n3)cc2)cc1
InChIKey: SXYGMTQRIDWFFQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 in HEK293 cells
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 375.45, ALogP 4.3, HBA 4, HBD 1, PSA 82.85, QED 0.72
Compound (SMILES): CC(C)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1
InChIKey: IUYJFZKRWYQEIU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 in HEK293 cells
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.47, ALogP 4.54, HBA 4, HBD 1, PSA 82.85, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N)n3)cc2)cc1
InChIKey: ZESFDAKNYJQYKO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal MKHQHQHQHQHQHQQPL-tagged 11beta-HSD1 C272S mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) using cortisol as substrate measured for 1 hr in presence of NADPH by fluorescence assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 350.4, ALogP 3, HBA 5, HBD 2, PSA 108.87, QED 0.75
Compound (SMILES): CNc1cccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1
InChIKey: NZQGAGXQETXNSM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 in HEK293 cells
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 364.43, ALogP 3.46, HBA 5, HBD 2, PSA 94.88, QED 0.72
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2cc(C(=O)O)cc(O)c2O)o1
InChIKey: HXQWMFNNLUEWLI-WZUFQYTHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.37, ALogP 2.54, HBA 7, HBD 4, PSA 120, QED 0.37
Compound (SMILES): CCC(C)[C@@H]1[C@@](C)(C(=O)/C=C/OC)[C@H]2[C@H](C)C[C@@](C)(O)C[C@]2(O)C(=O)[C@@]1(C)O
InChIKey: ONZDNBGTAVEQQN-FJXLOMMUSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1 kinase expressed in Sf9 insect cells
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 396.52, ALogP 2.25, HBA 6, HBD 3, PSA 104.06, QED 0.49
Compound (SMILES): CCC(C)[C@@H]1[C@@](C)(C(=O)/C=C/N(c2ccccc2)c2ccc3ccccc3c2)[C@H]2[C@H](C)C[C@@](C)(O)C[C@]2(O)C(=O)[C@@]1(C)O
InChIKey: PBODNUVAXAPXJH-YTOGWHTISA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1 kinase expressed in Sf9 insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 583.77, ALogP 6.59, HBA 6, HBD 3, PSA 98.07, QED 0.27
Compound (SMILES): C[C@@H](O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O
InChIKey: UAXWQASUOFZAIW-RXMQYKEDSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1 kinase expressed in Sf9 insect cells
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 316.26, ALogP 1.34, HBA 7, HBD 5, PSA 135.29, QED 0.46
Compound (SMILES): CO[C@H](C)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O
InChIKey: YUVCACNTQJHROF-ZCFIWIBFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1 kinase expressed in Sf9 insect cells
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.29, ALogP 1.99, HBA 7, HBD 4, PSA 124.29, QED 0.57
Compound (SMILES): CO[C@H](C)c1c(O)cc2c(c1O)C(=O)c1c(cc(O)c(O)c1O)C2=O
InChIKey: VNAWZSWHDQAJAB-RXMQYKEDSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1 kinase expressed in Sf9 insect cells
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 346.29, ALogP 1.7, HBA 8, HBD 5, PSA 144.52, QED 0.44
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(ccc3c2[nH]c2cc(O)c(C)cc23)O1
InChIKey: WWXYBSVWYPHUPZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.46, ALogP 6.25, HBA 2, HBD 2, PSA 45.25, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/Cc1cc(O)ccc1O)C(=O)O
InChIKey: HVLZHPCKWVKAQH-IRQOBONWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Competitive inhibition of HIV1 protease by Lineweaver-Burke plot analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.45, ALogP 5.12, HBA 3, HBD 3, PSA 77.76, QED 0.33
Compound (SMILES): COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O
InChIKey: ACTIUHUUMQJHFO-UPTCCGCDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 863.36, ALogP 17.85, HBA 4, HBD 0, PSA 52.6, QED 0.05
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2ccccc23)O1
InChIKey: HTNVFUBCWIYPJN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.46, ALogP 6.54, HBA 1, HBD 1, PSA 25.02, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O
InChIKey: ZBOKFHZIWKIWRZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 preincubated for 30 mins followed by McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition measured by fluorescence assay
Measurement: IC50 = 37280 nM (pChEMBL 4.429999828338623)
Descriptors: MW 552.49, ALogP 5.44, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O
InChIKey: WUJVPODXELZABP-FWJXURDUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 685.07, ALogP 5.53, HBA 8, HBD 6, PSA 145.94, QED 0.07
Compound (SMILES): O=C1OC[C@H]2O[C@@H](Oc3cc(O)c(C(=O)CCc4ccccc4)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIKey: UJNCWORGHSATHA-XWSAIMBSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate assessed as residual activity after 30 mins by spectrometric method
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 722.61, ALogP 2.04, HBA 17, HBD 10, PSA 290.43, QED 0.08
Compound (SMILES): C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O
InChIKey: KTAQQSUPNZAWEY-OSPHWJPCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 452.55, ALogP 5.91, HBA 6, HBD 2, PSA 85.22, QED 0.48
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(c(Cl)c(O)c(OC)c3-2)CCN1C
InChIKey: HRPJZDTZANKXQI-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 361.83, ALogP 3.52, HBA 5, HBD 2, PSA 62.16, QED 0.86
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2cc(O)ccc23)O1
InChIKey: DWMBXHWBPZZCTN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.46, ALogP 6.25, HBA 2, HBD 2, PSA 45.25, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C2O)[C@@]1(C)CCC=C(C)C
InChIKey: XIKKSUTXFFVDEF-SSVAQFLFSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant GST-fused SIRT1 expressed in Escherichia coli DH5-alpha using [3H]acetic acid labeled MPSDKTIGG as substrate after overnight incubation by liquid scintillation counting method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 670.93, ALogP 10.79, HBA 6, HBD 3, PSA 111.9, QED 0.06
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O
InChIKey: YUFFSWGQGVEMMI-JLNKQSITSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 330.51, ALogP 6.77, HBA 1, HBD 1, PSA 37.3, QED 0.27
Compound (SMILES): CC(=O)O[C@@]12[C@H](OC(=O)[C@@H](C(C)C)N(C)C)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@H]4CC(CO)=C[C@H]3[C@@H]1C2(C)C
InChIKey: VCEYVQJHAJGATA-MBCQSGEESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 517.66, ALogP 2.52, HBA 8, HBD 2, PSA 113.37, QED 0.41
Compound (SMILES): CC(=O)O[C@@]12[C@H](OC(=O)[C@H](C(C)C)N(C)C)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@H]4CC(CO)=C[C@H]3[C@@H]1C2(C)C
InChIKey: VCEYVQJHAJGATA-ZPRGDDEXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.66, ALogP 2.52, HBA 8, HBD 2, PSA 113.37, QED 0.41
Compound (SMILES): CC(=O)O[C@@]12[C@H](OC(=O)[C@@H](C(C)C)N(C)C)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIKey: NNQZZZKSYAIGAN-XUSXYMRCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 533.66, ALogP 1.64, HBA 9, HBD 3, PSA 133.6, QED 0.34
Compound (SMILES): COC(=O)[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: HDWYAPCZHCDUNP-JVZQWSIASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 498.75, ALogP 7.66, HBA 3, HBD 1, PSA 63.6, QED 0.31
Compound (SMILES): COC1Oc2cc(O)ccc2-c2c1oc1cc(O)c(C)c(O)c1c2=O
InChIKey: ZESAOJOQKPXOPG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Non-competitive inhibition of BACE1 (unknown origin) by Dixon plot analysis
Measurement: Ki = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.3, ALogP 2.92, HBA 7, HBD 3, PSA 109.36, QED 0.62
Compound (SMILES): C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32
InChIKey: NFYYATWFXNPTRM-QJICHLCESA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Inhibition of recombinant human glycine receptor alpha1beta expressed in HEK293 cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 322.41, ALogP 2.03, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): C/C(=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O)COC(=O)/C=C/c1ccc(O)cc1
InChIKey: YKTQNXNBVRMYNF-VFZUQKNSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 486.52, ALogP 5.15, HBA 7, HBD 4, PSA 124.29, QED 0.14
Compound (SMILES): O=C(Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)CC2)c1cc(O)c(O)c(O)c1
InChIKey: XQLJWQWRTLHKGO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 442.38, ALogP 2.91, HBA 10, HBD 7, PSA 177.14, QED 0.18
Compound (SMILES): CCCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: YGRSMNBLJITOFR-CGPRNCPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125]OXY from delta opioid receptor
Measurement: Ki = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 474.55, ALogP 4.17, HBA 8, HBD 0, PSA 109.11, QED 0.45
Compound (SMILES): CCCCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: GLJAGYKLNFFXBG-ASOMPUMUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125]OXY from delta opioid receptor
Measurement: Ki = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 488.58, ALogP 4.56, HBA 8, HBD 0, PSA 109.11, QED 0.31
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)CNC(=O)OC(C)(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JODBVJVNPFVUOM-XQTMCEGFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125]OXY from delta opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 547.6, ALogP 3.5, HBA 10, HBD 1, PSA 147.44, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)Cc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RSHBENYJPBXWBU-MGRBCCQOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125]OXY from delta opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 508.57, ALogP 4.22, HBA 8, HBD 0, PSA 109.11, QED 0.44
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)CCc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: XAUWWWKKHWDDCL-SZMQIRGCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125]OXY from delta opioid receptor
Measurement: Ki = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 522.59, ALogP 4.61, HBA 8, HBD 0, PSA 109.11, QED 0.4
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RIGQVRMYJQJFRQ-DJGQEPPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125]OXY from delta opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 530.6, ALogP 3.84, HBA 9, HBD 0, PSA 126.18, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QIJUYZDKQHTIAN-NAVRMEBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125]OXY from delta opioid receptor
Measurement: Ki = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 544.62, ALogP 4.15, HBA 9, HBD 0, PSA 126.18, QED 0.4
Compound (SMILES): CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
InChIKey: OAIJSZIZWZSQBC-GYZMGTAESA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 536.89, ALogP 12.94, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): C/C1=C\C[C@]2(C(C)C)CC[C@@](C)(O2)[C@@H](O)CC/C(C)=C/CC1
InChIKey: SSBZLMMXFQMHDP-REDNKFHQSA-N
Target: Heat sensitive channel TRPV3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QYD9
Assay: Antagonist activity at rat TRPV3 overexpressed in HEK293 cells assessed as inhibition of thymol-induced increase in intracellular Ca2+ levels preincubated for 5 mins prior to thymol-stimulation by Fluo-4AM dye-based spectrofluorometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 306.49, ALogP 5.17, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1O
InChIKey: SPWBEELZNSXNME-CMDGGOBGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/08/2009(H1N1)) wild type neuraminidase expressed in human 293T cells after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.34, ALogP 3.32, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: FITSQGVBTPBMCU-CMAQPADGSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase by competitive Lineweaver-Burke plot
Measurement: Ki = 14350 nM (pChEMBL 4.840000152587891)
Descriptors: MW 578.53, ALogP 2.02, HBA 12, HBD 6, PSA 196.35, QED 0.14
Compound (SMILES): N[C@@H](CSS(=O)(=O)O)C(=O)O
InChIKey: NOKPBJYHPHHWAN-REOHCLBHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 201.22, ALogP -1.07, HBA 5, HBD 3, PSA 117.69, QED 0.39
Compound (SMILES): C=C(C)C(O)CC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: VALTWXVTFHGVHS-ILVSVAAVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Noncompetitive inhibition of human neutrophil elastase using varying levels of MeOSuc-AAPV-pNA as substrate measured after 30 mins by double-reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 440.49, ALogP 4.42, HBA 7, HBD 5, PSA 127.45, QED 0.32
Compound (SMILES): Cc1cc(O)cc(O)c1C(=O)O
InChIKey: AMKYESDOVDKZKV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 168.15, ALogP 1.1, HBA 3, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O
InChIKey: KPQMCAKZRXOZLB-KOIHBYQTSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha protein accumulation in human Hep3B cells treated for 30 mins measured after 12 hrs by Western blot analysis
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 224.3, ALogP 1.6, HBA 3, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: SZLZWPPUNLXJEA-QEGASFHISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 634.73, ALogP 4.57, HBA 10, HBD 1, PSA 117.78, QED 0.27
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@H](Cc1ccc(O)c(Cl)c1)C(=O)O
InChIKey: KCOKHEIACSQLBQ-ORAHPGNNSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 327.72, ALogP 0.89, HBA 5, HBD 3, PSA 112.93, QED 0.53
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O
InChIKey: KCOKHEIACSQLBQ-YEZKRMTDSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 327.72, ALogP 0.89, HBA 5, HBD 3, PSA 112.93, QED 0.53
Compound (SMILES): CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)O
InChIKey: ZNJFBWYDHIGLCU-HWKXXFMVSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 expressed in Escherichia coli BL21(DE3) using phenanthrenequinone as substrate by spectrophotometric analysis
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 210.27, ALogP 2.41, HBA 2, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): C/C=C\C=C/CC/C=C/C=C/C(=O)NCC(C)C
InChIKey: VLGRWXYRKYWRPX-VSRLVKTQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 247.38, ALogP 3.78, HBA 1, HBD 1, PSA 29.1, QED 0.39
Compound (SMILES): CCC/C=C\CC/C=C/C=C/C(=O)NCC(C)C
InChIKey: BIALAUUMSWBKIU-AYDIKMHNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CB2 receptor in mouse spleen membranes after 60 mins by scintillation counting method
Measurement: Ki = 8379 nM (pChEMBL 5.079999923706055)
Descriptors: MW 249.4, ALogP 4.01, HBA 1, HBD 1, PSA 29.1, QED 0.28
Compound (SMILES): CC(C)=CCC/C(C)=C/C[C@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C2O)[C@]1(C)CCC=C(C)C
InChIKey: XIKKSUTXFFVDEF-VOWDTJCUSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H2]F3-methylAA from human LXRbeta expressed in Escherichia coli BL21 cells by scintillation proximity assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 670.93, ALogP 10.79, HBA 6, HBD 3, PSA 111.9, QED 0.06
Compound (SMILES): Oc1c(Br)cc(Cc2c(Br)c(O)c(O)c(Br)c2Br)c(Br)c1O
InChIKey: CVTMBOIHOUULML-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 21160 nM (pChEMBL 4.670000076293945)
Descriptors: MW 626.71, ALogP 5.91, HBA 4, HBD 4, PSA 80.92, QED 0.25