lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: PCHBJOLERCSJIL-CFQFORRFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1286.66
Compound (SMILES): Cc1cc(Cl)nnc1N1CCN(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIKey: FVIXHIKHIASKHU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 387.92, ALogP 4.09, HBA 4, HBD 1, PSA 61.36, QED 0.84
Compound (SMILES): Cc1cnnc(N2CCN(C(=O)Nc3ccc(C(C)(C)C)cc3)CC2)c1
InChIKey: ZTLCIIHBZDCHAE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 353.47, ALogP 3.44, HBA 4, HBD 1, PSA 61.36, QED 0.9
Compound (SMILES): CN(CCc1ccc([N+](=O)[O-])cc1)Cc1ccc(N(C)C)cc1
InChIKey: BSAGGLRYMVSSTQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory concentration for human cell division cycle 25 degree C phosphatase; not active
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 313.4, ALogP 3.34, HBA 4, HBD 0, PSA 49.62, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(CCc1ccccc1)N(C(N)=O)CC2
InChIKey: LRUYQFPAGKMIKJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.42, ALogP 3.31, HBA 3, HBD 1, PSA 64.79, QED 0.91
Compound (SMILES): CC(=O)N1CCc2ccccc2C1CC(c1ccccc1)c1ccccc1
InChIKey: DTGBUJPNKXQMRG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 355.48, ALogP 5.35, HBA 1, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): Cc1cnnc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)c1
InChIKey: FCZYNCNEKGBNRT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 5021 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.44, ALogP 3.26, HBA 4, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): O=C(Cc1ccccc1)Nc1ncc(C2CCCCC2)s1
InChIKey: CXBHZMHGPNBDBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 300.43, ALogP 4.37, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C(Cc1ccccc1)Nc1ncc(C2=CCCC2)s1
InChIKey: PHHZBRQQWZNZSJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 284.38, ALogP 3.89, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): COc1ccc2c(c1)CN[C@H](C(=O)N1CCC[C@H]1C#N)C2
InChIKey: GLOOONPUAUYPHG-ZFWWWQNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 285.35, ALogP 1.22, HBA 4, HBD 1, PSA 65.36, QED 0.89
Compound (SMILES): COc1cccc(CN(C)CCc2ccc([N+](=O)[O-])cc2)c1
InChIKey: QRVILPYNGWVVFU-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory concentration for human cell division cycle 25 degree C phosphatase; not active
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 300.36, ALogP 3.28, HBA 4, HBD 0, PSA 55.61, QED 0.58
Compound (SMILES): CC(N[C@@H]1CCCC[C@H]1N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCN)CC1
InChIKey: GYLYIZFHEWABJF-KLCZBGOGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 555.17, ALogP 2.99, HBA 6, HBD 4, PSA 116.72, QED 0.36
Compound (SMILES): COc1ccc(/C=C/c2nc(NCCCN(C)C)c3ccccc3n2)cc1
InChIKey: NIHSNFSFDGHHRG-SDNWHVSQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 362.48, ALogP 4.17, HBA 5, HBD 1, PSA 50.28, QED 0.61
Compound (SMILES): O=C1C2CCN(CC2)C1(CO)CO
InChIKey: RFBVBRVVOPAAFS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 185.22, ALogP -1, HBA 4, HBD 2, PSA 60.77, QED 0.58
Compound (SMILES): Cc1ccc(C2=CCN(CCCc3nc(O)c4ccccc4n3)CC2)cc1
InChIKey: IJDSWKBMRAAJPU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 359.47, ALogP 4.37, HBA 4, HBD 1, PSA 49.25, QED 0.74
Compound (SMILES): COc1cc(N(C)C)ccc1CN(C)CCc1ccc([N+](=O)[O-])cc1
InChIKey: FBQWWPWFSXCSQN-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory concentration for human cell division cycle 25 degree C phosphatase; not active
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 343.43, ALogP 3.34, HBA 5, HBD 0, PSA 58.85, QED 0.54
Compound (SMILES): CN(CCc1ccc([N+](=O)[O-])cc1)Cc1cc(N(C)C)ccc1O
InChIKey: VTZZFHYCFVDZRI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory concentration for human cell division cycle 25 degree C phosphatase
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 329.4, ALogP 3.04, HBA 5, HBD 1, PSA 69.85, QED 0.62
Compound (SMILES): COc1cc2oc3c(OC)cccc3c(=O)c2c(OC)c1OC
InChIKey: SYCLQJWJTXZCTR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 316.31, ALogP 2.98, HBA 6, HBD 0, PSA 67.13, QED 0.69
Compound (SMILES): O=C1c2ccc(O)cc2CCC1Cc1ccccc1-c1ccccc1
InChIKey: WAVSCJOMQNITPQ-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells assessed as all-trans retinoic acid metabolism
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.41, ALogP 5.05, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C1c2ccc(O)cc2CCC1Cc1ccc(-c2ccccc2)cc1
InChIKey: WSDRZGNMHVUJFX-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09128
Assay: Inhibitory activity against 25-hydroxyvitamin D3 24-hydroxylase of rat kidney mitochondria
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.41, ALogP 5.05, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): c1ccc(Cc2ccccc2OCCCN2CCCC2)cc1
InChIKey: SECXHJRGBAZUCO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity for human recombinant dopamine receptor D1
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 295.43, ALogP 4.14, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): c1ccc(Cc2ccccc2NCCN2CCCC2)cc1
InChIKey: KMSBBZPJDRRRGH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity for human recombinant dopamine receptor D1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.42, ALogP 3.79, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccc(F)cc3)oc2=O)cc1
InChIKey: HAQQYFIHRGNQLJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.46, ALogP 5.18, HBA 4, HBD 0, PSA 64.35, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccc(O)cc3)oc2=O)cc1
InChIKey: VIVAKNAVLHNDRM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.47, ALogP 4.75, HBA 5, HBD 1, PSA 84.58, QED 0.52
Compound (SMILES): Cc1ccnnc1N1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: TZEASOQQKYRPBM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 1386 nM (pChEMBL 5.860000133514404)
Descriptors: MW 381.36, ALogP 3.04, HBA 5, HBD 1, PSA 70.59, QED 0.89
Compound (SMILES): COc1ccc(-c2c(SCc3ccncc3)oc3cc(O)ccc3c2=O)cc1
InChIKey: GMFZBGAQKAVZSP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 391.45, ALogP 4.86, HBA 6, HBD 1, PSA 72.56, QED 0.49
Compound (SMILES): Cc1ccnnc1N1CCN(C(=O)Nc2nc3ccc(F)cc3s2)CC1
InChIKey: APVZULWOGLTJAJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 6169 nM (pChEMBL 5.210000038146973)
Descriptors: MW 372.43, ALogP 2.89, HBA 6, HBD 1, PSA 74.25, QED 0.75
Compound (SMILES): O=C(Cc1ccccc1)Nc1ncc(C2CCC2)s1
InChIKey: YIAFFFACXVWBIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 272.37, ALogP 3.59, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): O=C(Cc1ccccc1)Nc1ncc(C2CCCC2)s1
InChIKey: QQXOHTCNPILOGG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 286.4, ALogP 3.98, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(cccc2-c2ccccc2)C1
InChIKey: BSNBARNQHMJQEX-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 307.48, ALogP 5.33, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(cccc2-c2ccccc2OC)C1
InChIKey: NCAKKDDHRADESJ-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-HT binding to rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 337.51, ALogP 5.34, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): OCc1ccc(Br)cc1
InChIKey: VEDDBHYQWFOITD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory effect on human platelet 12-lipoxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 187.04, ALogP 1.94, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): O=C1CN(/C(=N\C2CCCCC2)Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)CCN1
InChIKey: HNBBDTOVUVDAFG-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to human Melanocortin 5 receptor expressed in HEK293 cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 516.47, ALogP 4.5, HBA 3, HBD 3, PSA 85.83, QED 0.39
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C(F)=C(CS)[C@@H](O)[C@H]1O
InChIKey: GTHGCDCGZYZLQG-HLTSFMKQSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibitory activity against enzyme S-adenosyl-homocysteine hydrolase of human placenta
Measurement: IC50 = 97270 nM (pChEMBL 4.010000228881836)
Descriptors: MW 297.31, ALogP -0.16, HBA 8, HBD 4, PSA 110.08, QED 0.57
Compound (SMILES): COc1cc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)ccc1Br
InChIKey: MDWCIVUFIQLXKQ-IEBWSBKVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity for Melanin-concentrating hormone 1 receptor expressed in CHO cells
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 401.35, ALogP 4.38, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1ccc(O)cc1)C2
InChIKey: XNWVBBZGKDAYME-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09128
Assay: Inhibitory activity against 25-hydroxyvitamin D3 24-hydroxylase of rat kidney mitochondria
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 268.36, ALogP 3.75, HBA 2, HBD 1, PSA 29.46, QED 0.92
Compound (SMILES): CN(C)c1ccc(CC2CCc3cc(O)ccc3C2=O)cc1
InChIKey: BBZOYEHDIHOLNU-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09128
Assay: Inhibitory activity against 25-hydroxyvitamin D3 24-hydroxylase of rat kidney mitochondria
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 295.38, ALogP 3.45, HBA 3, HBD 1, PSA 40.54, QED 0.94
Compound (SMILES): Oc1nc(CCCN2CC=C(c3cccc(F)c3)CC2)nc2ccccc12
InChIKey: WQLBTMAXIRLQJJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 363.44, ALogP 4.2, HBA 4, HBD 1, PSA 49.25, QED 0.74
Compound (SMILES): COc1cc(NC(=O)c2ccc(Cc3ccccc3)cc2)ccc1OCCN(C(C)C)C(C)C
InChIKey: RHWZNYPLIQGMDA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity for Melanin-concentrating hormone 1 receptor expressed in CHO cells; Range is 40-79
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 460.62, ALogP 6.04, HBA 4, HBD 1, PSA 50.8, QED 0.38
Compound (SMILES): CCOc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1
InChIKey: UPZNCVBAWLLXRV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.52, ALogP 5.44, HBA 5, HBD 0, PSA 73.58, QED 0.39
Compound (SMILES): O=c1[nH]c(=O)n(CCCCN2CC=C(c3ccccc3)CC2)c2cccc(F)c12
InChIKey: PNPFDRCIGCUCMN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 393.46, ALogP 3.4, HBA 4, HBD 1, PSA 58.1, QED 0.65
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)C(C)Oc4ccc(Cl)cc4Cl)ccc3n2)CC1
InChIKey: WACZZEOIDRYYDD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of Melanin-concentrating hormone 1 receptor expressed in CHO cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 487.43, ALogP 5.4, HBA 5, HBD 1, PSA 57.7, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)oc(=O)c2-c2ccccc2)cc1
InChIKey: FYOIVGQPIZYFBS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.47, ALogP 6.06, HBA 4, HBD 0, PSA 64.35, QED 0.36
Compound (SMILES): CCOc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1
InChIKey: ILQQWUVXIGNZFG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 464.51, ALogP 5.58, HBA 5, HBD 0, PSA 73.58, QED 0.37
Compound (SMILES): Oc1c(Br)cc(Br)c(Br)c1Oc1ccc(Br)cc1Br
InChIKey: FAGFPLJEMPQMRV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory effect on human platelet 12-lipoxygenase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 580.69, ALogP 7, HBA 2, HBD 1, PSA 29.46, QED 0.39
Compound (SMILES): COc1cc(Br)cc(Br)c1Oc1cc(Br)cc(Br)c1O
InChIKey: ZMXOEWVGOVDWHT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory effect on human platelet 12-lipoxygenase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 531.82, ALogP 6.24, HBA 3, HBD 1, PSA 38.69, QED 0.51
Compound (SMILES): N#Cc1ccc(C2=CCN(CCCc3nc(O)c4ccccc4n3)CC2)cc1
InChIKey: MZHYWIJAWKIEEW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 370.46, ALogP 3.93, HBA 5, HBD 1, PSA 73.04, QED 0.74
Compound (SMILES): c1ccc(CCCN2CCC3=C(CCc4ccccc43)C2)cc1
InChIKey: KPFLEBLKPACTAX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards dopamine D3 receptor in ventral striatal membranes of sprague-dawley rat brain by using [3H]-PD 128907 as radioligand
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 303.45, ALogP 4.72, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)oc(=O)c2-c2cccnc2)cc1
InChIKey: UARYGEVXUVTIKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 403.46, ALogP 4.44, HBA 5, HBD 0, PSA 77.24, QED 0.5
Compound (SMILES): COc1cc(CN(C)CCc2ccc([N+](=O)[O-])cc2)cc(N(C)C)c1O
InChIKey: WFLMTOKWHNPHCD-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory concentration for human cell division cycle 25 degree C phosphatase
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 359.43, ALogP 3.05, HBA 6, HBD 1, PSA 79.08, QED 0.58
Compound (SMILES): CCCN(CCC)/C(=N/c1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)NC1CCCCC1
InChIKey: JVEDQEAAHLSYLV-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to human Melanocortin 5 receptor expressed in HEK293 cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 517.55, ALogP 7, HBA 2, HBD 2, PSA 56.73, QED 0.26
Compound (SMILES): CCCC1CSCCC(N)=N1
InChIKey: SWOQAUBWIBZBLQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 172.3, ALogP 1.65, HBA 3, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): CC(C)CC1CSCCC(N)=N1
InChIKey: KMFANDQFKVBAJW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 186.32, ALogP 1.9, HBA 3, HBD 1, PSA 38.38, QED 0.71
Compound (SMILES): C=CCSc1oc2cc(OCc3ccccc3)ccc2c(=O)c1-c1ccc(OC)cc1
InChIKey: UOAKECPKXROSDO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.53, ALogP 6.33, HBA 5, HBD 0, PSA 48.67, QED 0.24
Compound (SMILES): c1ccc(CCCCN2CCC3=C(CCc4ccccc43)C2)cc1
InChIKey: OILHCWVKALDFJJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards dopamine D3 receptor in ventral striatal membranes of sprague-dawley rat brain by using [3H]-PD 128907 as radioligand
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 317.48, ALogP 5.12, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3cccnc3)cc(-c3ccccc3)oc2=O)cc1
InChIKey: KBTNUIBNCVVZKJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 403.46, ALogP 4.44, HBA 5, HBD 0, PSA 77.24, QED 0.5
Compound (SMILES): CCC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: VAYCUXJIBUGGKR-OAHLLOKOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human serine protease factor Xa
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 435.93, ALogP 3.3, HBA 5, HBD 2, PSA 87.74, QED 0.7
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2CNC(=O)c1cc2cc(F)ccc2[nH]1
InChIKey: AHNINDXHAUPKPK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein-tyrosine phosphatase 1B at pH 5.5
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 460.44, ALogP 1.71, HBA 6, HBD 6, PSA 160.62, QED 0.32
Compound (SMILES): CCCCC1CSCCC(N)=N1
InChIKey: FGUKFZPUKNZRSR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 186.32, ALogP 2.04, HBA 3, HBD 1, PSA 38.38, QED 0.73
Compound (SMILES): CCCN(CCC)[C@H]1COc2c(cccc2-c2ccc(OC)cc2)C1
InChIKey: QWKYFMXJKILTAJ-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-HT binding to rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 339.48, ALogP 4.79, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc(Br)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: SSGCBXCKJQWPJL-NIQZGXKPSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Potency against cAMP formation in CHO cells expressing recombinant human A2B receptor
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 561.4, ALogP 0.18, HBA 14, HBD 5, PSA 195.17, QED 0.2
Compound (SMILES): Oc1cc(Br)cc2c1Oc1cc(Br)cc(Br)c1O2
InChIKey: XZPITRJUKODSMI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory effect on human platelet 12-lipoxygenase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 436.88, ALogP 5.58, HBA 3, HBD 1, PSA 38.69, QED 0.5
Compound (SMILES): CCN1CCC2=C(CCc3ccccc32)C1
InChIKey: BACAWWGUGDPTSS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards dopamine D3 receptor in ventral striatal membranes of sprague-dawley rat brain by using [3H]-PD 128907 as radioligand
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 213.32, ALogP 3.11, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CCCN1CCC2=C(CCc3ccccc32)C1
InChIKey: QOZUIXJYJLLMJF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards dopamine D3 receptor in ventral striatal membranes of sprague-dawley rat brain by using [3H]-PD 128907 as radioligand
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 227.35, ALogP 3.5, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-JHJMLUEUSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory effect on human platelet 12-lipoxygenase
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): Oc1nc(CCCN2CC=C(c3ccccc3)CC2)nc2cc(Cl)ccc12
InChIKey: LDRFPEHHPVCPGU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.89, ALogP 4.71, HBA 4, HBD 1, PSA 49.25, QED 0.7
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: MPCXIDUKWGATTR-GOSISDBHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human serine protease factor Xa
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 435.93, ALogP 3.16, HBA 5, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): Oc1cc(Br)c(Br)c2c1Oc1cc(Br)cc(Br)c1O2
InChIKey: SSCRQJOLSHUSSG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory effect on human platelet 12-lipoxygenase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 515.78, ALogP 6.34, HBA 3, HBD 1, PSA 38.69, QED 0.38
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N\C2CCNC2)NC2CCCCC2)cc1
InChIKey: PDXOBKQWULUDRV-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to human Melanocortin 5 receptor expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 502.49, ALogP 5.02, HBA 3, HBD 4, PSA 77.55, QED 0.32
Compound (SMILES): Oc1c(Br)c(Br)c(Br)c(Br)c1Oc1ccc(Br)cc1Br
InChIKey: LDMKXEGTHGJWLG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-lipoxygenase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 659.59, ALogP 7.76, HBA 2, HBD 1, PSA 29.46, QED 0.26
Compound (SMILES): CN(/C(=N/c1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)NC1CCCCC1)C1CCCCC1
InChIKey: NUZLZQHKXQREHT-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to human Melanocortin 5 receptor expressed in HEK293 cells
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 529.56, ALogP 7.14, HBA 2, HBD 2, PSA 56.73, QED 0.3
Compound (SMILES): Oc1nc(CCCN2CC=C(c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc12
InChIKey: PGGINJKNXRCTFV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 413.44, ALogP 5.08, HBA 4, HBD 1, PSA 49.25, QED 0.63
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2)CC1
InChIKey: UUCCOLYYQJSQJL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of Melanin-concentrating hormone 1 receptor expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 438.96, ALogP 4.36, HBA 5, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): CC(=O)N[C@@H]1CCN(CCCCN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)C1
InChIKey: JGPFRAZKWWKZBV-AREMUKBSSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity for Melanin-concentrating hormone 1 receptor expressed in CHO cells
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 548.06, ALogP 6.05, HBA 4, HBD 2, PSA 88.47, QED 0.32
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1
InChIKey: TZZDJFFFVCVOMH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.49, ALogP 5.19, HBA 5, HBD 0, PSA 73.58, QED 0.42
Compound (SMILES): NC1=NC(CO)CSCC1
InChIKey: LARUWSZSMYBJIP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 160.24, ALogP -0.16, HBA 4, HBD 2, PSA 58.61, QED 0.56
Compound (SMILES): CC1CC(N)=NC2CCCCC2S1
InChIKey: VVZAZUVZXGVDOI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 198.33, ALogP 2.18, HBA 3, HBD 1, PSA 38.38, QED 0.65
Compound (SMILES): CCC1CSCCC(N)=N1
InChIKey: BJFMNSRYUNDINA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 158.27, ALogP 1.26, HBA 3, HBD 1, PSA 38.38, QED 0.62
Compound (SMILES): CCc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)c(=O)o2)cc1
InChIKey: TUCFIJMNDRFCCX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.53, ALogP 5.61, HBA 4, HBD 0, PSA 64.35, QED 0.41
Compound (SMILES): c1ccc(CCN2CCC3=C(CCc4ccccc43)C2)cc1
InChIKey: CTGJCBHUIMTVHX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards dopamine D3 receptor in ventral striatal membranes of sprague-dawley rat brain by using [3H]-PD 128907 as radioligand
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 289.42, ALogP 4.33, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CSc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)c(=O)o2)cc1
InChIKey: VDKZQYMMGKZJAC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 448.57, ALogP 5.77, HBA 5, HBD 0, PSA 64.35, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc2c(=O)n(CC(C)C)c(CN)c(-c3ccccc3)c2c1
InChIKey: HHBJYXXGDQQJLN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 363.46, ALogP 3.74, HBA 4, HBD 2, PSA 77.12, QED 0.72
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIKey: XGNBIYXILDDDQR-DTWKUNHWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 209.29, ALogP 0.87, HBA 3, HBD 1, PSA 70.12, QED 0.7
Compound (SMILES): CCCN(CCC)[C@H]1COc2c(cccc2-c2ccccc2OC)C1
InChIKey: VDFXNGPWAIBQSN-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-HT binding to rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 339.48, ALogP 4.79, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc(Cl)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: OURJBCKOCLXZST-NIQZGXKPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 516.95, ALogP 0.08, HBA 14, HBD 5, PSA 195.17, QED 0.21
Compound (SMILES): Oc1nc(CCCN2CC=C(c3ccccc3)CC2)nc2cccc(F)c12
InChIKey: AGWUKGSYPXFPSJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 363.44, ALogP 4.2, HBA 4, HBD 1, PSA 49.25, QED 0.74
Compound (SMILES): Oc1nc(CCCN2CC=C(c3ccccc3)CC2)nc2ccc(Cl)cc12
InChIKey: YHFILTANHWGBSB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 379.89, ALogP 4.71, HBA 4, HBD 1, PSA 49.25, QED 0.7
Compound (SMILES): CCCN(CCC)[C@@H]1COc2c(cccc2-c2ccccc2OC)C1
InChIKey: VDFXNGPWAIBQSN-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-HT binding to rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 339.48, ALogP 4.79, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): COc1ccc(OC)c(CN(C)CCc2ccc([N+](=O)[O-])cc2)c1
InChIKey: TWXZVGGWQFEBOZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory concentration for human cell division cycle 25 degree C phosphatase; not active
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 330.38, ALogP 3.29, HBA 5, HBD 0, PSA 64.84, QED 0.55
Compound (SMILES): Oc1ccc(Br)cc1Oc1c(O)ccc(Br)c1Br
InChIKey: MQTQEJZMDKSDNZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory effect on human platelet 12-lipoxygenase
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 438.9, ALogP 5.18, HBA 3, HBD 2, PSA 49.69, QED 0.68
Compound (SMILES): CC(C)(N)C/N=C(\Nc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)NC1CCCCC1
InChIKey: VOAHDPCQCTZCKL-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to human Melanocortin 5 receptor expressed in HEK293 cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 504.51, ALogP 5.39, HBA 3, HBD 4, PSA 91.54, QED 0.29
Compound (SMILES): CCOc1ccc(Br)cc1
InChIKey: WVUYYXUATWMVIT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory effect on human platelet 12-lipoxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.06, ALogP 2.85, HBA 1, HBD 0, PSA 9.23, QED 0.71
Compound (SMILES): Oc1ccc(Br)cc1Br
InChIKey: FAXWFCTVSHEODL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory effect on human platelet 12-lipoxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.91, ALogP 2.92, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): COc1ccccc1C1=CCN(CCCc2nc(O)c3ccccc3n2)CC1
InChIKey: UBTXEYKSDRZHQU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 375.47, ALogP 4.07, HBA 5, HBD 1, PSA 58.48, QED 0.7
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: ZGQNHIZFWGHAKY-CQSZACIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human serine protease factor Xa
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.91, ALogP 2.91, HBA 5, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)CSc4ccncc4)ccc3n2)CC1
InChIKey: QUVDEYLFACHOLE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of Melanin-concentrating hormone 1 receptor expressed in CHO cells
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 421.57, ALogP 3.81, HBA 6, HBD 1, PSA 61.36, QED 0.61
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: MXDHYBKFGPNDFR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 459.38, ALogP 4.62, HBA 5, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): CC1C(=O)NCCN1/C(=N/c1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)NC1CCCCC1
InChIKey: NYPNUAIQIYFFLN-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to human Melanocortin 5 receptor expressed in HEK293 cells
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 530.5, ALogP 4.7, HBA 3, HBD 3, PSA 85.83, QED 0.37
Compound (SMILES): CC1CN=C(N)CCS1
InChIKey: FACIWFABQIDLEA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 144.24, ALogP 0.87, HBA 3, HBD 1, PSA 38.38, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)c(=O)o2)cc1
InChIKey: LRANBAYKACDWTK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.5, ALogP 5.35, HBA 4, HBD 0, PSA 64.35, QED 0.45
Compound (SMILES): CN(C)c1ccc(O)c(CNCCc2ccc([N+](=O)[O-])cc2)c1
InChIKey: QYLJAQYCWCNDAI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory concentration for human cell division cycle 25 degree C phosphatase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 315.37, ALogP 2.7, HBA 5, HBD 2, PSA 78.64, QED 0.47
Compound (SMILES): CC(C)c1ccc(N2N=C3CSCC=C3C(C#N)=C2N)cc1
InChIKey: XUJVPTGQNJEYIV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 5597.58 nM (pChEMBL 5.25)
Descriptors: MW 310.43, ALogP 3.35, HBA 5, HBD 1, PSA 65.41, QED 0.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(N)=O
InChIKey: JHPFUTHPFNABKY-YTFOTSKYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at human recombinant XIAP BIR3 protein assessed as restoration of caspase 9 activity after 60 mins
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 397.52, ALogP -0.52, HBA 5, HBD 4, PSA 147.62, QED 0.41
Compound (SMILES): CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: RWNXMLKAIWDHLU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.54, ALogP 1.67, HBA 9, HBD 1, PSA 108.15, QED 0.45
Compound (SMILES): CC1CSCCC(N)=N1
InChIKey: XAKJYXSNTIZTRW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 144.24, ALogP 0.87, HBA 3, HBD 1, PSA 38.38, QED 0.55
Compound (SMILES): CC1CSCCN=C1N
InChIKey: QJWUYRKXIRMOHR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 144.24, ALogP 0.73, HBA 3, HBD 1, PSA 38.38, QED 0.54
Compound (SMILES): CC1CC(N)=NCCS1
InChIKey: JXQWNOBSLLRHKM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 144.24, ALogP 0.87, HBA 3, HBD 1, PSA 38.38, QED 0.55
Compound (SMILES): COc1cc(N(C)C)cc(CNCCc2ccc([N+](=O)[O-])cc2)c1O
InChIKey: PBKWFQXZOSIIAD-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory concentration for human cell division cycle 25 degree C phosphatase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.4, ALogP 2.71, HBA 6, HBD 2, PSA 87.87, QED 0.43
Compound (SMILES): Oc1nc(CCCN2CC=C(c3ccccc3)CC2)nc2c(Cl)cc(Cl)cc12
InChIKey: BLVNYUHPVLKCLO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 414.34, ALogP 5.36, HBA 4, HBD 1, PSA 49.25, QED 0.61
Compound (SMILES): Oc1nc(CCCN2CC=C(c3ccc(-c4ccccc4)cc3)CC2)nc2ccccc12
InChIKey: ZCFNRIXRIAHPJO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 421.54, ALogP 5.72, HBA 4, HBD 1, PSA 49.25, QED 0.43
Compound (SMILES): CCOC(=O)c1cnc(CN)c2c(OC)cc(OC)cc12
InChIKey: YWERKLDMXHCBDE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 290.32, ALogP 1.89, HBA 6, HBD 1, PSA 83.67, QED 0.85
Compound (SMILES): O=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2cccc(Cl)c12
InChIKey: QJGMBDBIOLISMH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 379.89, ALogP 4.3, HBA 3, HBD 1, PSA 48.99, QED 0.72
Compound (SMILES): COc1cccc(OC)c1-c1cccc2c1CC[C@H](N(C)C)C2
InChIKey: BFHVQDBLFZYJPG-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-HT binding to rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 311.43, ALogP 3.79, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CCCN(CCC)[C@H]1COc2c(cccc2-c2ccccc2)C1
InChIKey: OYEKUFKQGCYWCG-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells
Measurement: Ki = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 309.45, ALogP 4.78, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: FLBKPDIBGNWXMT-NIQZGXKPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 482.51, ALogP -0.58, HBA 14, HBD 5, PSA 195.17, QED 0.21
Compound (SMILES): Fc1ccc(Nc2ncnn3cccc23)cc1Cl
InChIKey: BCBRJDZMKPNHMU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.68, ALogP 3.27, HBA 4, HBD 1, PSA 42.22, QED 0.77