lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ITSLPEXBHSKVAT-YARXSHIWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 946.12, ALogP -0.91, HBA 11, HBD 11, PSA 337.59, QED 0.08
Compound (SMILES): CCCN1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIKey: YEEZJFNRRUIYNH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 312.29, ALogP 3.16, HBA 3, HBD 1, PSA 45.33, QED 0.93
Compound (SMILES): CC(C)CN1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIKey: MVZNSDSUUGFESY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 326.32, ALogP 3.4, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): CC(C)(C)N1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIKey: CPGUJERDXYYCGN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 326.32, ALogP 3.54, HBA 3, HBD 1, PSA 45.33, QED 0.81
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3CC(F)(F)F
InChIKey: DKTPAKMQCCCINA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 352.23, ALogP 3.31, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3CC1CC1
InChIKey: HDJRNXPOUGPQHH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 324.3, ALogP 3.16, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3Cc1ccccc1
InChIKey: MOROQHBVBKVSID-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.33, ALogP 3.95, HBA 3, HBD 1, PSA 45.33, QED 0.75
Compound (SMILES): CC1CN(C)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1
InChIKey: SCCOVQTYXODQJX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 298.26, ALogP 2.76, HBA 3, HBD 1, PSA 45.33, QED 0.81
Compound (SMILES): CC1CN(CC(F)(F)F)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1
InChIKey: PLVSLGFGXYLLNA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): CCC1CN(C)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1
InChIKey: BMFVUFSXGVILAJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 312.29, ALogP 3.15, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): CCC1CN(CC)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1
InChIKey: LLGNUOUFJSRIQB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 326.32, ALogP 3.54, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): CCC1CN(CC(F)(F)F)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1
InChIKey: IQQRIPUVKLNOMK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 380.29, ALogP 4.09, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): CC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1
InChIKey: GOAWAIWPXRSCFF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 284.24, ALogP 2.74, HBA 3, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): CCN1c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2OCC1C
InChIKey: HDRGFAQXTKVBGE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 312.29, ALogP 3.15, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccccc2c1=O
InChIKey: OYNURZXTLNNKAP-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 359.43, ALogP 2.24, HBA 6, HBD 1, PSA 87.94, QED 0.77
Compound (SMILES): CCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC
InChIKey: TVOBMQIZLQHIGU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 326.32, ALogP 3.54, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): CC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC1CC1
InChIKey: YAQFNSNOLMJAPU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 338.33, ALogP 3.54, HBA 3, HBD 1, PSA 45.33, QED 0.91
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cccc(F)c2c1=O
InChIKey: QPRAFCFDOZPSSH-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.42, ALogP 2.38, HBA 6, HBD 1, PSA 87.94, QED 0.76
Compound (SMILES): CCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC1CC1
InChIKey: WHDBVRBJWGZQAF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 352.36, ALogP 3.93, HBA 3, HBD 1, PSA 45.33, QED 0.91
Compound (SMILES): CC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: SPBFNRFRJLBCIQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccc(F)cc2c1=O
InChIKey: XMOSOHDOZCRMML-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 377.42, ALogP 2.38, HBA 6, HBD 1, PSA 87.94, QED 0.76
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccc(Cl)cc2c1=O
InChIKey: LGQVNFUOFPCSSQ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.88, ALogP 2.9, HBA 6, HBD 1, PSA 87.94, QED 0.74
Compound (SMILES): N=C(N)c1ccc(-c2cc(-c3ccc(C(=N)N)cc3)on2)cc1
InChIKey: WUDNAOHCIDAARE-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 305.34, ALogP 2.58, HBA 4, HBD 4, PSA 125.77, QED 0.44
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QJJOXXVAGXAPNM-CQPWUTEUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b expressed in CHO cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1010.12
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cccs2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: OTHFWXHVFSKNEO-OFDRTADWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b expressed in CHO cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 971.15, ALogP 0.27, HBA 11, HBD 10, PSA 311.57, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: HROUSAHWAGUIEV-CQPWUTEUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b expressed in CHO cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 999.57, ALogP 0.86, HBA 10, HBD 10, PSA 311.57, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cc3ccccc3s2)N(CC)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UFXCUJHBSHRVLN-KDCMLNRRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b expressed in CHO cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1049.27
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)C[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ORPOIIFPKJKKPO-AGLBDDBTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b expressed in CHO cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1040.24
Compound (SMILES): CCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: UAYIYIYEAZMBLP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 380.29, ALogP 4.09, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): C[C@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: SPBFNRFRJLBCIQ-ZETCQYMHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cc(Cl)ccc2c1=O
InChIKey: IPGJEBMBCSCKBX-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.88, ALogP 2.9, HBA 6, HBD 1, PSA 87.94, QED 0.74
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCCC(N)C2)nc2c(Cl)cccc2c1=O
InChIKey: OBBPMZQSYHHZLS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 393.88, ALogP 2.9, HBA 6, HBD 1, PSA 87.94, QED 0.74
Compound (SMILES): C[C@@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: SPBFNRFRJLBCIQ-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): CC[C@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: UAYIYIYEAZMBLP-QMMMGPOBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.29, ALogP 4.09, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Cl)cc(Cl)cc2c1=O
InChIKey: CCCCRDFOGIQSFC-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 428.32, ALogP 3.55, HBA 6, HBD 1, PSA 87.94, QED 0.69
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccc(Br)cc2c1=O
InChIKey: SNDYOAGMAZLRJN-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.33, ALogP 3.01, HBA 6, HBD 1, PSA 87.94, QED 0.68
Compound (SMILES): COc1ccc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c2c1
InChIKey: KEHDIZISMAQBKX-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.46, ALogP 2.25, HBA 7, HBD 1, PSA 97.17, QED 0.74
Compound (SMILES): COc1cc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc2cc1F
InChIKey: QYOZNVCKISSENR-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.45, ALogP 2.39, HBA 7, HBD 1, PSA 97.17, QED 0.71
Compound (SMILES): C=CCCCCCC[n+]1cccc(CCCCCCCCCCCC[n+]2cccc(CCCC=C)c2)c1.[Cl-].[I-]
InChIKey: RJPNYAOUCFNZFL-UHFFFAOYSA-L
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 504.85, ALogP 9.05, HBA 0, HBD 0, PSA 7.76, QED 0.08
Compound (SMILES): COc1cc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c2cc1OC
InChIKey: PHJKYNSEJIZCAD-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 419.49, ALogP 2.26, HBA 8, HBD 1, PSA 106.4, QED 0.68
Compound (SMILES): COc1cccc2c(=O)n(Cc3ccccc3C#N)c(N3CCCC(N)C3)nc12
InChIKey: CWYRIAXMURYWCO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.46, ALogP 2.25, HBA 7, HBD 1, PSA 97.17, QED 0.74
Compound (SMILES): C=CCCCCCC[n+]1cccc(CCCCCCCCCCCC[n+]2cccc(CCCCC=C)c2)c1.[Cl-].[I-]
InChIKey: ZTMWDEXZSACSFQ-UHFFFAOYSA-L
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 518.87, ALogP 9.44, HBA 0, HBD 0, PSA 7.76, QED 0.07
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cc(N3CCOCC3)c(F)cc2c1=O
InChIKey: SUVWKEOODLERME-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 462.53, ALogP 2.22, HBA 8, HBD 1, PSA 100.41, QED 0.63
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: DKOABVBSZAEDPP-CQPWUTEUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b expressed in CHO cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 965.13, ALogP 0.2, HBA 10, HBD 10, PSA 311.57, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ZWUGIRDPPFGGRP-GTBIJRGCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b expressed in CHO cells
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1015.19
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: HMWUMBJXBBEAOE-OKXJKXJKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b expressed in CHO cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1004.16
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: CSAAROGXESUOJG-CQPWUTEUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 981.12, ALogP -0.09, HBA 11, HBD 11, PSA 331.8, QED 0.08
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: RPEWMIBIBXXDGC-IQSCWYJSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 955.09, ALogP -1.07, HBA 11, HBD 11, PSA 340.25, QED 0.08
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QLYJDJQUJRZDBS-QJUMOFSRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b expressed in CHO cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 995.15, ALogP 0.25, HBA 11, HBD 10, PSA 323.01, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(CC)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KCCNZMWUXYDOPS-FYYCEQFTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b expressed in CHO cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1009.18
Compound (SMILES): CNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F
InChIKey: SITNEGWHACHMDI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 334.36, ALogP 3.12, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): CCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F
InChIKey: QSXYUGISZGDONG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 348.39, ALogP 3.51, HBA 6, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): CCCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F
InChIKey: KNZSBUXVYZYDFA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 362.41, ALogP 3.9, HBA 6, HBD 1, PSA 68.52, QED 0.56
Compound (SMILES): CCCCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F
InChIKey: JUOIQKKPRSMZAG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 376.44, ALogP 4.29, HBA 6, HBD 1, PSA 68.52, QED 0.49
Compound (SMILES): CCCCCCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F
InChIKey: OMUXIFXTUTYXDK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.49, ALogP 5.07, HBA 6, HBD 1, PSA 68.52, QED 0.39
Compound (SMILES): Fc1ccccc1Cn1nnc2c(NC3CC3)nc(-c3ccccc3)nc21
InChIKey: ZXSXJKBCZPZPRC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 360.4, ALogP 3.65, HBA 6, HBD 1, PSA 68.52, QED 0.59
Compound (SMILES): Fc1ccccc1Cn1nnc2c(NC3CCCC3)nc(-c3ccccc3)nc21
InChIKey: AKMVZWIYTSGYAG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 388.45, ALogP 4.43, HBA 6, HBD 1, PSA 68.52, QED 0.55
Compound (SMILES): Fc1ccccc1Cn1nnc2c(NC3CCCCC3)nc(-c3ccccc3)nc21
InChIKey: OGZNNKRAQHQQBU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 402.48, ALogP 4.82, HBA 6, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): OCCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F
InChIKey: YUMBGXUGCCELGX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 364.38, ALogP 2.48, HBA 7, HBD 2, PSA 88.75, QED 0.55
Compound (SMILES): CC(O)CNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F
InChIKey: QVYGGHDHIMDIHA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 378.41, ALogP 2.87, HBA 7, HBD 2, PSA 88.75, QED 0.54
Compound (SMILES): CNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIKey: GOVRIYFDHDFJPD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 316.37, ALogP 2.98, HBA 6, HBD 1, PSA 68.52, QED 0.63
Compound (SMILES): OCCCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F
InChIKey: HUSPTHXGBWWWJR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 378.41, ALogP 2.87, HBA 7, HBD 2, PSA 88.75, QED 0.48
Compound (SMILES): CNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1C(F)(F)F
InChIKey: JBVPVRINTNNPBI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 384.37, ALogP 4, HBA 6, HBD 1, PSA 68.52, QED 0.58
Compound (SMILES): CCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIKey: HOWZHZFSANJXFP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 330.4, ALogP 3.37, HBA 6, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): CCCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIKey: PFBWURJXJGCGHX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 344.42, ALogP 3.76, HBA 6, HBD 1, PSA 68.52, QED 0.58
Compound (SMILES): CCCCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIKey: DSUVCCZAHHHFQN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 358.45, ALogP 4.15, HBA 6, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): CCCCCCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIKey: KEVQSCOZZQWWOM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 386.5, ALogP 4.93, HBA 6, HBD 1, PSA 68.52, QED 0.41
Compound (SMILES): CCCCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1C(F)(F)F
InChIKey: NBFMTGBUPXDUBC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 426.45, ALogP 5.17, HBA 6, HBD 1, PSA 68.52, QED 0.41
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)-c2cc3ccccc3nc2C1
InChIKey: OSVOWNIXMSYPLB-FQEVSTJZSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.36, ALogP 1.94, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): c1ccc(Cn2nnc3c(NC4CC4)nc(-c4ccccc4)nc32)cc1
InChIKey: SYAPUNIGANZCMR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 342.41, ALogP 3.51, HBA 6, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): c1ccc(Cn2nnc3c(NC4CCC4)nc(-c4ccccc4)nc32)cc1
InChIKey: DRAZLBPSQYHHCU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.43, ALogP 3.9, HBA 6, HBD 1, PSA 68.52, QED 0.59
Compound (SMILES): FC(F)(F)c1ccccc1Cn1nnc2c(NC3CC3)nc(-c3ccccc3)nc21
InChIKey: LTOAYRNDJJBZJM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 410.4, ALogP 4.53, HBA 6, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): FC(F)(F)c1ccccc1Cn1nnc2c(NC3CCCC3)nc(-c3ccccc3)nc21
InChIKey: UWZRHJUJCAFPGX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 438.46, ALogP 5.31, HBA 6, HBD 1, PSA 68.52, QED 0.46
Compound (SMILES): c1ccc(Cn2nnc3c(NC4CCCC4)nc(-c4ccccc4)nc32)cc1
InChIKey: IBOOCBFBUDOMII-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 370.46, ALogP 4.29, HBA 6, HBD 1, PSA 68.52, QED 0.57
Compound (SMILES): c1ccc(Cn2nnc3c(NC4CCCCC4)cc(-c4ccccc4)nc32)cc1
InChIKey: HLYNUYRLTFPFBN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 383.5, ALogP 5.29, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): FC(F)(F)c1ccccc1Cn1nnc2c(NC3CCCCC3)nc(-c3ccccc3)nc21
InChIKey: ZFIZLEBZXYEHOI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 452.48, ALogP 5.7, HBA 6, HBD 1, PSA 68.52, QED 0.42
Compound (SMILES): OCCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIKey: SVTYRPMWUMIDRA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 346.39, ALogP 2.34, HBA 7, HBD 2, PSA 88.75, QED 0.56
Compound (SMILES): CC(O)CNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIKey: XWTIFODTRQWBGM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 360.42, ALogP 2.73, HBA 7, HBD 2, PSA 88.75, QED 0.55
Compound (SMILES): OCCCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1C(F)(F)F
InChIKey: YEARHOIPXUSEOF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 428.42, ALogP 3.75, HBA 7, HBD 2, PSA 88.75, QED 0.44
Compound (SMILES): OCCCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIKey: LWYCTJZMIZQNJL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 360.42, ALogP 2.73, HBA 7, HBD 2, PSA 88.75, QED 0.49
Compound (SMILES): CNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1Cl
InChIKey: SKWJHNLIUJBFAF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 350.81, ALogP 3.63, HBA 6, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): OCCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1Cl
InChIKey: HNUQINNHTDMHGS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 380.84, ALogP 2.99, HBA 7, HBD 2, PSA 88.75, QED 0.53
Compound (SMILES): CC(O)CNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1Cl
InChIKey: WMNUVNPAQCTKBM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 394.87, ALogP 3.38, HBA 7, HBD 2, PSA 88.75, QED 0.52
Compound (SMILES): CCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1Cl
InChIKey: CNULBBBLRPYEGU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 364.84, ALogP 4.02, HBA 6, HBD 1, PSA 68.52, QED 0.58
Compound (SMILES): CCCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1Cl
InChIKey: NSYPIOYBYPGPKP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 378.87, ALogP 4.41, HBA 6, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): OCCCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1Cl
InChIKey: MBMHSKLUOSBVSW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 394.87, ALogP 3.38, HBA 7, HBD 2, PSA 88.75, QED 0.47
Compound (SMILES): CCCCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1Cl
InChIKey: QLGJKNYVJWVZDX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 392.89, ALogP 4.8, HBA 6, HBD 1, PSA 68.52, QED 0.46
Compound (SMILES): CCCCCCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1Cl
InChIKey: ARBBOHNBMWZRMR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 420.95, ALogP 5.58, HBA 6, HBD 1, PSA 68.52, QED 0.36
Compound (SMILES): CC[C@@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: UAYIYIYEAZMBLP-MRVPVSSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 380.29, ALogP 4.09, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): CC(C)[C@@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: CGFLPDMQXSKQDH-ZDUSSCGKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 394.32, ALogP 4.33, HBA 3, HBD 1, PSA 45.33, QED 0.77
Compound (SMILES): Clc1ccccc1Cn1nnc2c(NC3CC3)nc(-c3ccccc3)nc21
InChIKey: FRINHNSXXXQKJX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.85, ALogP 4.16, HBA 6, HBD 1, PSA 68.52, QED 0.57
Compound (SMILES): Clc1ccccc1Cn1nnc2c(NC3CCC3)nc(-c3ccccc3)nc21
InChIKey: UARCTPWQDLKZQB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 390.88, ALogP 4.55, HBA 6, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): CC(C)C[C@@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: VBNOPZVOGBGCQR-SNVBAGLBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 408.34, ALogP 4.72, HBA 3, HBD 1, PSA 45.33, QED 0.75
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@H]1CCCN31
InChIKey: SGECBUYSUSBIRA-MRVPVSSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 310.28, ALogP 2.91, HBA 3, HBD 1, PSA 45.33, QED 0.81
Compound (SMILES): Clc1ccccc1Cn1nnc2c(NC3CCCC3)nc(-c3ccccc3)nc21
InChIKey: VGQLZQWORBSWLP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 404.91, ALogP 4.94, HBA 6, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): Clc1ccccc1Cn1nnc2c(NC3CCCCC3)nc(-c3ccccc3)nc21
InChIKey: ZLFRMZJFWSNBCP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine cerebral cortex adenosine A1 receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 418.93, ALogP 5.33, HBA 6, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCC1CCCCN31
InChIKey: DOFXICUQEPDFKZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 324.3, ALogP 3.3, HBA 3, HBD 1, PSA 45.33, QED 0.81
Compound (SMILES): OC[C@@H]1[C@@H]([C@H](O)c2ccc(O)c(O)c2)CO[C@@H]1c1ccc(O)c(O)c1
InChIKey: XRDXBFUYROIFCX-FVEFGIFQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human PBMC by EIA assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 348.35, ALogP 1.54, HBA 7, HBD 6, PSA 130.61, QED 0.46
Compound (SMILES): COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc(O)c(OC)c2)ccc1O
InChIKey: HGXBRUKMWQGOIE-NSMLZSOPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase using maltose as substrate preincubated for 10 mins before substrate addition by glucose oxidase method
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 358.39, ALogP 3.19, HBA 6, HBD 2, PSA 77.38, QED 0.87
Compound (SMILES): CCCCP(=O)(OCC)OCc1ccccc1Oc1ccccc1
InChIKey: ZJDHCXPMUVBUIV-UHFFFAOYSA-N
Target: Diacylglycerol acyltransferase/mycolyltransferase Ag85C (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQN9
Assay: Inhibition of Mycobacterium tuberculosis recombinant antigen 85C mycolyltransferase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.38, ALogP 6.03, HBA 4, HBD 0, PSA 44.76, QED 0.49
Compound (SMILES): Oc1ccc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc(O)c(O)c2)cc1O
InChIKey: OQSOTSIYXPYTRE-VVDPLQPHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human PBMC by EIA assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 330.34, ALogP 2.58, HBA 6, HBD 4, PSA 99.38, QED 0.63
Compound (SMILES): CCCCCCP(=O)(OCC)OCc1ccccc1Oc1ccccc1
InChIKey: DKFOKCKRSBOJSP-UHFFFAOYSA-N
Target: Diacylglycerol acyltransferase/mycolyltransferase Ag85C (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQN9
Assay: Inhibition of Mycobacterium tuberculosis recombinant antigen 85C mycolyltransferase
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 376.43, ALogP 6.81, HBA 4, HBD 0, PSA 44.76, QED 0.3
Compound (SMILES): CCCCCCCP(=O)(OCC)OCc1ccccc1Oc1ccccc1
InChIKey: SSRNEPILDIWWSK-UHFFFAOYSA-N
Target: Diacylglycerol acyltransferase/mycolyltransferase Ag85C (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQN9
Assay: Inhibition of Mycobacterium tuberculosis recombinant antigen 85C mycolyltransferase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 390.46, ALogP 7.2, HBA 4, HBD 0, PSA 44.76, QED 0.27
Compound (SMILES): COc1cc2oc(=O)ccc2cc1O
InChIKey: SYTYLPHCLSSCOJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human PBMC by EIA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): CCCCCCCCCP(=O)(OCC)OCc1ccccc1Oc1ccccc1
InChIKey: DPRRSTFDCMKGSX-UHFFFAOYSA-N
Target: Diacylglycerol acyltransferase/mycolyltransferase Ag85C (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQN9
Assay: Inhibition of Mycobacterium tuberculosis recombinant antigen 85C mycolyltransferase
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 418.51, ALogP 7.98, HBA 4, HBD 0, PSA 44.76, QED 0.22
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: IKGXIBQEEMLURG-NVPNHPEKSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): O=C1O[C@H](c2ccc(O)c(O)c2)[C@H]2CO[C@H](c3ccc(O)c(O)c3)[C@@H]12
InChIKey: DFZNKMAEHVZMHR-YQMWTZAJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human PBMC by EIA assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 344.32, ALogP 2.11, HBA 7, HBD 4, PSA 116.45, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCN(CCCCCCCCCCCCN)CC1
InChIKey: XMUFRADMMJZLAV-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha thrombin
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 633.83, ALogP 3.62, HBA 6, HBD 5, PSA 157.64, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N1CCN(CCCCCCCCCCCCN)CC1
InChIKey: IJUQJZBQSSPTLK-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha thrombin
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 615.89, ALogP 3.75, HBA 6, HBD 5, PSA 157.64, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCN(C(=O)CCCCCCCCCCCN)CC1
InChIKey: ORBQBTOVRNKIFK-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha thrombin
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 647.81, ALogP 3.15, HBA 6, HBD 5, PSA 174.71, QED 0.09
Compound (SMILES): COc1cc(O)cc(CCc2ccccc2O)c1
InChIKey: IUMFLNFLJUUODE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by radioimmunoassay method
Measurement: IC50 > 40900 nM (pChEMBL 4.388000011444092)
Descriptors: MW 244.29, ALogP 2.89, HBA 3, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCCCC1
InChIKey: PYAWZJKUCYAVCR-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha thrombin
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 449.5, ALogP 1.63, HBA 4, HBD 4, PSA 128.38, QED 0.27
Compound (SMILES): Cc1cccc(S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCCCC2)c1
InChIKey: KNPCGITXYFPALY-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha thrombin
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 395.53, ALogP 0.92, HBA 4, HBD 4, PSA 128.38, QED 0.3
Compound (SMILES): Oc1cc(O)cc(CCc2ccccc2)c1
InChIKey: LDBYHULIXFIJAZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by radioimmunoassay method
Measurement: IC50 > 46700 nM (pChEMBL 4.330999851226807)
Descriptors: MW 214.26, ALogP 2.88, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N1CCCCC1
InChIKey: IWFXKISHNGHBPY-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha thrombin
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 431.56, ALogP 1.76, HBA 4, HBD 4, PSA 128.38, QED 0.29
Compound (SMILES): N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCOCC1
InChIKey: JHXDEJZWYVGVKE-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha thrombin
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 451.47, ALogP 0.47, HBA 5, HBD 4, PSA 137.61, QED 0.26
Compound (SMILES): Cc1cccc(S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCOCC2)c1
InChIKey: PYPZCOGACTWQBT-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha thrombin
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 397.5, ALogP -0.24, HBA 5, HBD 4, PSA 137.61, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N1CCOCC1
InChIKey: UTKCTCGKHDGAGU-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha thrombin
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.53, ALogP 0.61, HBA 5, HBD 4, PSA 137.61, QED 0.27
Compound (SMILES): C[C@@]12CC[C@@H]3[C@]4(CCC[C@]3(C)C(=O)OC4)[C@H]1CC[C@](C)(O)[C@H]2Cc1cc(O)ccc1O
InChIKey: PRLHXGOJZIVTIS-VRRJBYJJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate and measured 30 mins post substrate addition
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 428.57, ALogP 4.57, HBA 5, HBD 3, PSA 86.99, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCNCC1
InChIKey: KADIXGVHPDCHPF-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha thrombin
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 450.49, ALogP 0.05, HBA 5, HBD 5, PSA 140.41, QED 0.22
Compound (SMILES): Cc1cccc(S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCNCC2)c1
InChIKey: VHPUFLGMYPTZGE-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha thrombin
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 396.52, ALogP -0.66, HBA 5, HBD 5, PSA 140.41, QED 0.22