lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4)c(F)c3)S/C2=N\c2ccccc2)cc1
InChIKey: ZXJIAFBTLXRCMU-HXGGSSIYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 538.6, ALogP 6.91, HBA 5, HBD 1, PSA 79.2, QED 0.25
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CC[C@H](C)c2ccccc21
InChIKey: IUAWGSHMQSZQSY-KWACTLEVSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha ligand binding domain by fluorescence assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 308.42, ALogP 5.5, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: DOUMFZQKYFQNTF-GIZXNFQBSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Inhibition of Leishmania amazonensis Arginase assessed as inhibition constant
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 360.32, ALogP 1.76, HBA 7, HBD 5, PSA 144.52, QED 0.3
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(CNC(=O)OCc4ccccc4)cc3)nc12
InChIKey: ATLOZOFUVNDOGJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant IMPDH2 by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 4.32, HBA 4, HBD 2, PSA 84.08, QED 0.52
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(Cl)cc3)nc12
InChIKey: LQPOBZQTJQYWPQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 286.72, ALogP 3.25, HBA 3, HBD 1, PSA 54.98, QED 0.79
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(Br)cc3)nc12
InChIKey: RVVUDOUAVPTCLH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant IMPDH2 by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.17, ALogP 3.66, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(F)cc3)nc12
InChIKey: ZUBOEZVHUJULCK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) after 1 hr by spectrophotometry
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 254.26, ALogP 3.04, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(Cl)cc3)nc12
InChIKey: GNYGUGSAEOIONU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant IMPDH2 by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.72, ALogP 3.55, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): Cc1ccc(-c2nc3c(C)cccc3c(=O)[nH]2)cc1
InChIKey: VKQCBCMAFAIWOE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) after 1 hr by spectrophotometry
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 250.3, ALogP 3.21, HBA 2, HBD 1, PSA 45.75, QED 0.72
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3cccc(OCCc4ccccc4)c3)C2=O)cc1
InChIKey: VWNXWKPADCLXKM-KQWNVCNZSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.52, ALogP 5.24, HBA 5, HBD 1, PSA 83.91, QED 0.46
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(OCCc4ccccc4)cc3)C2=O)cc1
InChIKey: PMDRYSJTYCYSEO-KQWNVCNZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin) expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 459.52, ALogP 5.24, HBA 5, HBD 1, PSA 83.91, QED 0.46
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1OCCc1ccccc1
InChIKey: WQZGOXPSAHKXCR-JLPGSUDCSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.55, ALogP 5.25, HBA 6, HBD 1, PSA 93.14, QED 0.41
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1OCCc1ccccc1
InChIKey: XIXABZPDIHSQNK-JLPGSUDCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin) expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 489.55, ALogP 5.25, HBA 6, HBD 1, PSA 93.14, QED 0.41
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1OCc1ccccc1
InChIKey: IBDLCELOQLYTQF-UCQKPKSFSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.52, ALogP 5.21, HBA 6, HBD 1, PSA 93.14, QED 0.45
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1OCc1ccccc1
InChIKey: MEHYTLVEAKJZIG-UCQKPKSFSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.52, ALogP 5.21, HBA 6, HBD 1, PSA 93.14, QED 0.45
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: FMQDUWHUNHYION-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 3.32, HBA 4, HBD 2, PSA 77.24, QED 0.77
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Cc3ccccc3Cl)ccc2n1
InChIKey: KUWITRRRTWJWEH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.8, ALogP 3.96, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): COc1ccccc1CCCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: RRBWARKCKQZWSS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.43, ALogP 4.1, HBA 4, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): COc1ncccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: PJHLFDHNSCEUHH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.4, ALogP 3.1, HBA 5, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): COc1ccncc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: SKTZUJXBBMFYSO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.4, ALogP 3.1, HBA 5, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): COc1ccsc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: HFSAYBUCPISHDM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.44, ALogP 3.77, HBA 5, HBD 2, PSA 77.24, QED 0.74
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2n1
InChIKey: QDUURMOCNHCNJJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.35, ALogP 3.5, HBA 5, HBD 3, PSA 98.5, QED 0.67
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Nc3ccc(-c4ccccc4)cc3)ccc2n1
InChIKey: DESXZWFECCAMDZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 368.44, ALogP 5.44, HBA 3, HBD 3, PSA 80.04, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: GMABWOBIAJLEQW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 3.78, HBA 4, HBD 3, PSA 89.27, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: YZUPESIQOXCRSA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 364.41, ALogP 3.95, HBA 5, HBD 3, PSA 106.34, QED 0.61
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2n1
InChIKey: PCHQUGVDOUEULT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 310.33, ALogP 3.91, HBA 3, HBD 3, PSA 80.04, QED 0.67
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Nc3ccc(C(C)C)cc3)ccc2n1
InChIKey: HOQLRJLKHSSAKF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 334.42, ALogP 4.89, HBA 3, HBD 3, PSA 80.04, QED 0.64
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Nc3ccc(C(=O)c4ccccc4)cc3)ccc2n1
InChIKey: MGXKAGFNCFDKPU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.45, ALogP 5, HBA 4, HBD 3, PSA 97.11, QED 0.42
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)NCc3ccccc3Cl)ccc2n1
InChIKey: GXMZJYQHWZXWNU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 340.81, ALogP 4.1, HBA 3, HBD 3, PSA 80.04, QED 0.67
Compound (SMILES): COc1ccccc1CNC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: LSFJPPDHCVZFRX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.4, ALogP 3.46, HBA 4, HBD 3, PSA 89.27, QED 0.68
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4ccc(N(C)C)cc4)c3)ccc2n1
InChIKey: PLJVCYPAXNKNKW-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 396.49, ALogP 5.11, HBA 4, HBD 2, PSA 71.25, QED 0.5
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: SDKWHDPKUPAWRY-BJMVGYQFSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 333.39, ALogP 3.79, HBA 4, HBD 2, PSA 77.24, QED 0.71
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)COc3ccc(OCc4ccccc4)cc3)ccc2n1
InChIKey: GFIWCUVRRWFESB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.48, ALogP 4.72, HBA 5, HBD 2, PSA 86.47, QED 0.46
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Cc3ccccc3)ccc2n1
InChIKey: AOXONKNLKIEEBA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.35, ALogP 3.31, HBA 3, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Cc3ccc4c(c3)OCO4)ccc2n1
InChIKey: FIUYSURTKKYEDA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.36, ALogP 3.04, HBA 5, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): COc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: KVOKJFRUAUXLHL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Non-competitive inhibition of Bacillus anthracis lethal factor using 50 uM MCA-KKVYPYPME[dnp]K amide as substrate after 30 mins by Eadie-Hofstee plot analysis
Measurement: IC50 = 1101 nM (pChEMBL 5.960000038146973)
Descriptors: MW 335.41, ALogP 3.71, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4cnc5ccccc5c4)cc3)ccc2n1
InChIKey: ANFMYRKZJHLOSU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1 after 60 mins by FRET assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4cncc5ccccc45)cc3)ccc2n1
InChIKey: PGHNOSVSTPOXIT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4cccc5ncccc45)cc3)ccc2n1
InChIKey: SPESLXVICSJNCE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4cccc5cccnc45)cc3)ccc2n1
InChIKey: RCNCHPFUXGOZGH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4ccc5ncccc5c4)c3)ccc2n1
InChIKey: JLKMHPQPJGBCMF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4cnc5ccccc5c4)c3)ccc2n1
InChIKey: NYJRNGVGQKPVRE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4cncc5ccccc45)c3)ccc2n1
InChIKey: VXBMJGKJUKMXBQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1 after 60 mins by FRET assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4cccc5ncccc45)c3)ccc2n1
InChIKey: OZSUUDMPEBQBRO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1 after 60 mins by FRET assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4cccc5cccnc45)c3)ccc2n1
InChIKey: NXRPTEFIGACZTL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): COc1ccc(CCC(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: RZROLGMBGCSWEZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 3.71, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): COc1cccc(CCC(=O)Nc2ccc3nc(C)cc(N)c3c2)c1
InChIKey: KOFGJWPCYUALFK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 3.71, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): COc1ccc(OC)c(CCC(=O)Nc2ccc3nc(C)cc(N)c3c2)c1
InChIKey: CCYDYOCFYSKEGA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.43, ALogP 3.71, HBA 5, HBD 2, PSA 86.47, QED 0.7
Compound (SMILES): COc1cccc(CCC(=O)Nc2ccc3nc(C)cc(N)c3c2)c1OC
InChIKey: TUKSWFLHFRJGMM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.43, ALogP 3.71, HBA 5, HBD 2, PSA 86.47, QED 0.7
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)CCc3ccccc3OC(=O)c3ccccc3)ccc2n1
InChIKey: BNHFCBNFRCYXGE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.49, ALogP 4.92, HBA 5, HBD 2, PSA 94.31, QED 0.34
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)CCc3ccccc3Cl)ccc2n1
InChIKey: VFOVZOHRPOQLCC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.83, ALogP 4.35, HBA 3, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)CCc3ccccc3C)ccc2n1
InChIKey: SEOQHQDMNOFMLJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.41, ALogP 4.01, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)CCc3ccccc3C(F)(F)F)ccc2n1
InChIKey: HOFPMWLVJOCYDY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.38, ALogP 4.72, HBA 3, HBD 2, PSA 68.01, QED 0.7
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)CCc3ccc(F)cc3)ccc2n1
InChIKey: XGOORLCDBSBZGZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.37, ALogP 3.84, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): COc1ccccc1/C=C/C(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: RIQJMJBCFFXAJI-JXMROGBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 3.79, HBA 4, HBD 2, PSA 77.24, QED 0.71
Compound (SMILES): COc1ccc(Br)cc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: FNYDWXXYOKJFBK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.3, ALogP 4.47, HBA 4, HBD 2, PSA 77.24, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: RCUFBQVYNBKVJY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.85, ALogP 4.36, HBA 4, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): COc1cc(Cl)ccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: LRRFGDGRJAEVSV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 369.85, ALogP 4.36, HBA 4, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): COc1cc(Br)ccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: AFYIKLPMOLPVKR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 414.3, ALogP 4.47, HBA 4, HBD 2, PSA 77.24, QED 0.65
Compound (SMILES): CCOc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: DAUOFACYVCSTFD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.43, ALogP 4.1, HBA 4, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): CCCOc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: NNABYHMOVRMMJL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.46, ALogP 4.49, HBA 4, HBD 2, PSA 77.24, QED 0.65
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(Oc4ccccc4)cc3)ccc2n1
InChIKey: GTACRKCNWXMANA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.42, ALogP 5.17, HBA 4, HBD 2, PSA 77.24, QED 0.52
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(C(=O)c4ccccc4)c3)ccc2n1
InChIKey: UWRXZDGYOHTHAE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 381.44, ALogP 4.61, HBA 4, HBD 2, PSA 85.08, QED 0.51
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccnc3)ccc2n1
InChIKey: ICGDNMDQIYYXNT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 2.77, HBA 4, HBD 2, PSA 80.9, QED 0.75
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccco3)ccc2n1
InChIKey: PBOHPAFRZVKLCQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.29, ALogP 2.97, HBA 4, HBD 2, PSA 81.15, QED 0.75
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(N(C)C)c3)ccc2n1
InChIKey: JPJOBAFONMJCQM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.4, ALogP 3.44, HBA 4, HBD 2, PSA 71.25, QED 0.78
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(N4CCOCC4)cc3)ccc2n1
InChIKey: SWDOCRRVPCGTPK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP 3.21, HBA 5, HBD 2, PSA 80.48, QED 0.75
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cc4ccccc4cn3)ccc2n1
InChIKey: IXLCFCNNNMLJGB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 328.38, ALogP 3.93, HBA 4, HBD 2, PSA 80.9, QED 0.58
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc4ccccc4n3)ccc2n1
InChIKey: JGZQIJCTAZEDIP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 328.38, ALogP 3.93, HBA 4, HBD 2, PSA 80.9, QED 0.58
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cc4ccccc4o3)ccc2n1
InChIKey: LESDLVOWEBFVRJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 317.35, ALogP 4.12, HBA 4, HBD 2, PSA 81.15, QED 0.58
Compound (SMILES): COc1ccc2[nH]c(C(=O)Nc3ccc4nc(C)cc(N)c4c3)cc2c1
InChIKey: LFUWVWQSTXWMLN-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 346.39, ALogP 3.87, HBA 4, HBD 3, PSA 93.03, QED 0.52
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4ccccc4)cc3)ccc2n1
InChIKey: DVRYCISNGRIQDW-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.43, ALogP 5.04, HBA 3, HBD 2, PSA 68.01, QED 0.54
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4cccnc4)cc3)ccc2n1
InChIKey: NJNVKCVHTIPQFP-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 354.41, ALogP 4.44, HBA 4, HBD 2, PSA 80.9, QED 0.57
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4ccc5ncccc5c4)cc3)ccc2n1
InChIKey: MTGACTLWRZXJNY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Non-competitive inhibition of Bacillus anthracis lethal factor using 50 uM MCA-KKVYPYPME[dnp]K amide as substrate after 30 mins by Eadie-Hofstee plot analysis
Measurement: IC50 = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): CC(C)(O)c1cc(-c2nc(NCCc3ccc(F)cc3)nc(OCF)n2)ccc1Cl
InChIKey: SKEDRVPSLUBJPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 434.87, ALogP 4.52, HBA 6, HBD 2, PSA 80.16, QED 0.54
Compound (SMILES): [2H]C([2H])([18F])Oc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(C(C)(C)O)c2)n1
InChIKey: SKEDRVPSLUBJPX-UILGOGONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of CB1 receptor (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 434.87, ALogP 4.52, HBA 6, HBD 2, PSA 80.16, QED 0.54
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(C(C)(C)O)c2)n1
InChIKey: UFCHSFMYFXETIG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 416.88, ALogP 4.22, HBA 6, HBD 2, PSA 80.16, QED 0.6
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(F)cc2)c(-c2ccccc2)nn1CC(=O)O
InChIKey: MPJHIEDOYLRDLS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting in presence of 1% human serum albumin
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 464.52, ALogP 4.51, HBA 5, HBD 1, PSA 89.26, QED 0.41
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2ccccc2)nn1CC(=O)O
InChIKey: VRKJPABSKAXYBK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting in presence of 1% human serum albumin
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 446.53, ALogP 4.37, HBA 5, HBD 1, PSA 89.26, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(/C=N/NC(=O)c2cccnc2)c(O)c(C(C)(C)C)c1
InChIKey: UFDMHGFYUVLUQG-YDZHTSKRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by ELISA
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 353.47, ALogP 4.15, HBA 4, HBD 2, PSA 74.58, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(/C=N/NC(=O)c2ccccc2O)c(O)c(C(C)(C)C)c1
InChIKey: XTKKQXQJBUOSMA-YDZHTSKRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by ELISA
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 368.48, ALogP 4.46, HBA 4, HBD 3, PSA 81.92, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(/C=N/NC(=O)c2ccncc2)c(O)c(C(C)(C)C)c1
InChIKey: DCPYAQNIQIDDNW-YDZHTSKRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by ELISA
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.47, ALogP 4.15, HBA 4, HBD 2, PSA 74.58, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(/C=N/NC(=O)c2ccccc2)c(O)c(C(C)(C)C)c1
InChIKey: UEHOZCUBIBMWLP-OEAKJJBVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by ELISA
Measurement: IC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 352.48, ALogP 4.75, HBA 3, HBD 2, PSA 61.69, QED 0.62
Compound (SMILES): CCCN1C[C@H](CSC)O[C@@H]2Cc3c(O)cccc3C[C@H]21.Cl
InChIKey: BBFFNLWYYFGZLA-YOLHSKTNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human recombinant dopamine D1 receptor expressed in CHO cells assessed as cAMP production after 20 mins
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 307.46, ALogP 2.7, HBA 4, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): Br.CN1CCC[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: FAKPHPXKYKLVBE-LOCPCMAASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human recombinant dopamine D1 receptor expressed in CHO cells assessed as cAMP production after 20 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 217.31, ALogP 2.2, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): CCCN1CCC[C@@H]2Cc3c(O)cccc3C[C@H]21.O=C(O)C(F)(F)F
InChIKey: GITRAKCASHJKNC-SWYZXDRTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human recombinant dopamine D1 receptor expressed in CHO cells assessed as cAMP production after 20 mins
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 245.37, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CN1CCO[C@@H]2Cc3c(O)cccc3C[C@H]21.Cl
InChIKey: VNEAOJOTUTYTOU-LOCPCMAASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human recombinant dopamine D1 receptor expressed in CHO cells assessed as cAMP production after 20 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 219.28, ALogP 1.19, HBA 3, HBD 1, PSA 32.7, QED 0.71
Compound (SMILES): CCN1CCO[C@@H]2Cc3c(O)cccc3C[C@H]21.Cl
InChIKey: KCKWHKILLFYIKF-QMDUSEKHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human recombinant dopamine D1 receptor expressed in CHO cells assessed as cAMP production after 20 mins
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 233.31, ALogP 1.58, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): CCCN1CCO[C@@H]2Cc3c(O)cccc3C[C@H]21.Cl
InChIKey: QHEGMGPPIVQXIK-SWYZXDRTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human recombinant dopamine D1 receptor expressed in CHO cells assessed as cAMP production after 20 mins
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 247.34, ALogP 1.97, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): C=CCN1CCO[C@@H]2Cc3c(O)cccc3C[C@H]21.Cl
InChIKey: YNQAZTXVGQIQRN-SWYZXDRTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human recombinant dopamine D1 receptor expressed in CHO cells assessed as cAMP production after 20 mins
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 245.32, ALogP 1.75, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): Cl.Oc1cccc2c1C[C@H]1OCCN(CC3CC3)[C@@H]1C2
InChIKey: XOZDSEZZQVQIED-VNYZMKMESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human recombinant dopamine D1 receptor expressed in CHO cells assessed as cAMP production after 20 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.35, ALogP 1.97, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): Cl.Oc1cccc2c1C[C@@H]1OCCN(CC3CC3)[C@H]1C2
InChIKey: XOZDSEZZQVQIED-DMLYUBSXSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human recombinant dopamine D1 receptor expressed in CHO cells assessed as cAMP production after 20 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.35, ALogP 1.97, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): CCCN1C[C@H](Cn2cccn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: VGUCRFZEXJNJAG-SZVBFZGTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human recombinant dopamine D1 receptor expressed in CHO cells assessed as cAMP production after 20 mins
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 327.43, ALogP 2.24, HBA 5, HBD 1, PSA 50.52, QED 0.94
Compound (SMILES): CCCN1C[C@@H](Cn2cccn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: VGUCRFZEXJNJAG-KVSKMBFKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human recombinant dopamine D1 receptor expressed in CHO cells assessed as cAMP production after 20 mins
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 327.43, ALogP 2.24, HBA 5, HBD 1, PSA 50.52, QED 0.94
Compound (SMILES): CCCN1C[C@H](Cn2ccc(-c3ccccc3)n2)O[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: PYQMFEXIFSASPF-QFZRFWILSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human recombinant dopamine D1 receptor expressed in CHO cells assessed as cAMP production after 20 mins
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 403.53, ALogP 3.9, HBA 5, HBD 1, PSA 50.52, QED 0.7
Compound (SMILES): CCCN1C[C@@H](Cn2ccc(-c3ccccc3)n2)O[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: PYQMFEXIFSASPF-QUURXOELSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human recombinant dopamine D1 receptor expressed in CHO cells assessed as cAMP production after 20 mins
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 403.53, ALogP 3.9, HBA 5, HBD 1, PSA 50.52, QED 0.7
Compound (SMILES): CCCN1C[C@H](Cn2cncn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: BZWLDSMYMFIKPT-QGPMSJSTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human recombinant dopamine D1 receptor expressed in CHO cells assessed as cAMP production after 20 mins
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 328.42, ALogP 1.63, HBA 6, HBD 1, PSA 63.41, QED 0.92
Compound (SMILES): CCCN1C[C@@H](Cn2cncn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: BZWLDSMYMFIKPT-YXJHDRRASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human recombinant dopamine D1 receptor expressed in CHO cells assessed as cAMP production after 20 mins
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 328.42, ALogP 1.63, HBA 6, HBD 1, PSA 63.41, QED 0.92
Compound (SMILES): CCCN1C[C@H](Cn2cc(Cl)cn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21.Cl
InChIKey: IOAZCIZEMHPCAC-YFLXZMGJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human recombinant dopamine D1 receptor expressed in CHO cells assessed as cAMP production after 20 mins
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 361.87, ALogP 2.89, HBA 5, HBD 1, PSA 50.52, QED 0.91
Compound (SMILES): CCCN1C[C@@H](Cn2cc(Cl)cn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: DUNOZWJTXYEGAT-KVSKMBFKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human recombinant dopamine D1 receptor expressed in CHO cells assessed as cAMP production after 20 mins
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 361.87, ALogP 2.89, HBA 5, HBD 1, PSA 50.52, QED 0.91
Compound (SMILES): COc1ccc(C2=NN(CCCCCCOc3ccc(CC(C)NCC(O)c4ccc(O)c(NC=O)c4)cc3)C(=O)C3CCCCC23)cc1OC
InChIKey: LBTNVOYZSMLSOC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as inhibition of cAMP hydrolysis by colorimetric assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 700.88, ALogP 6.22, HBA 9, HBD 4, PSA 141.95, QED 0.07
Compound (SMILES): COc1ccc(C2=NN(CCCCCCOc3ccc(C[C@@H](C)NC[C@H](O)c4ccc(O)c(NC=O)c4)cc3)C(=O)C3CCCCC23)cc1OC
InChIKey: LBTNVOYZSMLSOC-QBOGKVSWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as inhibition of cAMP hydrolysis by colorimetric assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 700.88, ALogP 6.22, HBA 9, HBD 4, PSA 141.95, QED 0.07
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(CC(C)NCC(O)c4ccc(O)c(NC=O)c4)cc3)C(=O)C3CCCCC23)cc1OC
InChIKey: GRNBKBZWMMRNLG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as inhibition of cAMP hydrolysis by colorimetric assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 672.82, ALogP 5.44, HBA 9, HBD 4, PSA 141.95, QED 0.08
Compound (SMILES): COc1ccc(C2=NN(CCCCCOc3ccc(CC(C)NCC(O)c4ccc(O)c(NC=O)c4)cc3)C(=O)C3CCCCC23)cc1OC
InChIKey: YPPWGDDMIBSRAX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as inhibition of cAMP hydrolysis by colorimetric assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 686.85, ALogP 5.83, HBA 9, HBD 4, PSA 141.95, QED 0.07
Compound (SMILES): CCCCCCCCC(F)(P(=O)(O)O)P(=O)(O)O
InChIKey: INBSTNXVEKMBGE-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS using DMAPP as substrate incubated for 30 mins measured by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 306.21, ALogP 2.72, HBA 2, HBD 4, PSA 115.06, QED 0.38
Compound (SMILES): CCCCCCCCCC(F)(P(=O)(O)O)P(=O)(O)O
InChIKey: DZUHECQXUSKDEM-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS using DMAPP as substrate incubated for 30 mins measured by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 320.23, ALogP 3.11, HBA 2, HBD 4, PSA 115.06, QED 0.36
Compound (SMILES): CCCCCCCCNCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: DWNAIXGVSUHJJI-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 333.26, ALogP 0.94, HBA 4, HBD 6, PSA 147.32, QED 0.24
Compound (SMILES): Nc1ccc(S(N)(=O)=O)nc1
InChIKey: SFCUESWCLXDTCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human CA13 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 173.2, ALogP -0.69, HBA 4, HBD 2, PSA 99.07, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)nc2)cc1
InChIKey: PBRJWJGMKVRIRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human CA14 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 370.41, ALogP 0.55, HBA 6, HBD 3, PSA 148.32, QED 0.72
Compound (SMILES): C[C@@H](CCO)C1=CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIKey: TTWLNSHTBPTSHV-DZIGDOIQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) after 22 hrs by cell-based luciferase reporter gene assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 326.48, ALogP 4.8, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): CCCOC(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIKey: SIGYNICWUVIPKP-JPVHLGFFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha (unknown origin) after 22 hrs by cell-based luciferase reporter gene assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 342.48, ALogP 4.82, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CC[C@H](C)C1=CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIKey: LHXJYHZPNIJDNM-DZIGDOIQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) after 22 hrs by cell-based luciferase reporter gene assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 310.48, ALogP 5.83, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): CC1C[C@H](C)C2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)O1
InChIKey: XBTNMOPAIXKVGQ-BWZBSFTKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha (unknown origin) after 22 hrs by cell-based luciferase reporter gene assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 340.51, ALogP 5.43, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC=C2CO
InChIKey: CAHMJFUNCWFAGI-AKHDSKFASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha (unknown origin) after 22 hrs by cell-based luciferase reporter gene assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 284.4, ALogP 3.78, HBA 2, HBD 2, PSA 40.46, QED 0.77