lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)[C@H]1C(=O)NO
InChIKey: VCUJZXCWHYPIIH-SFHVURJKSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 438.55, ALogP 3.27, HBA 5, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO
InChIKey: GAQJSKIBXSLAJK-KRWDZBQOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 437.54, ALogP 2.65, HBA 7, HBD 2, PSA 108.83, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: IBRCQOLHLBIVAH-AWEZNQCLSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 404.51, ALogP 1.1, HBA 7, HBD 2, PSA 105.17, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](O)CS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: AHBFOOOWLVWQFO-MFKMUULPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 422.48, ALogP -0.87, HBA 8, HBD 3, PSA 150.31, QED 0.42
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(-c3ccccn3)s2)[C@H]1C(=O)NO
InChIKey: TUSYEXLVYIINDP-HNNXBMFYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 427.57, ALogP 2.59, HBA 7, HBD 2, PSA 99.6, QED 0.57
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc2ccccc2c1
InChIKey: HOUIERONDBLBSH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The inhibitory concentration of compound was evaluated on Streptococcus faecium Thymidylate synthase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 322.39, ALogP 3.86, HBA 5, HBD 3, PSA 87.82, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: CYYCSKFJEOSZTF-ZDUSSCGKSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 374.48, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SICMOTJZRKLQIY-QGMWFEEGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of forskolin-stimulated adenylyl cyclase activity by compound in CHO cells expressing Opioid receptor kappa 1
Measurement: EC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 1388.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SICMOTJZRKLQIY-KXGMHOHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of forskolin-stimulated adenylyl cyclase activity by compound in CHO cells expressing Opioid receptor kappa 1
Measurement: EC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1388.65
Compound (SMILES): COc1ccc(Sc2c(C)[nH]c3nc(N)nc(O)c23)cc1OC
InChIKey: AGHPTCSNQQLEIQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The inhibitory concentration of compound was evaluated on Streptococcus faecium Thymidylate synthase
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 332.39, ALogP 2.72, HBA 7, HBD 3, PSA 106.28, QED 0.67
Compound (SMILES): COc1ccc(Nc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: QSLUSPPDJFCXMB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.31, ALogP 1.94, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccccc1
InChIKey: VWYPIOVWHNNYFB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The inhibitory concentration of compound was evaluated on Streptococcus faecium Thymidylate synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.33, ALogP 2.71, HBA 5, HBD 3, PSA 87.82, QED 0.67
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): COc1ccc2cccc(C(CO)CNC(C)=O)c2c1
InChIKey: ACRFALLEPRLOAU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 273.33, ALogP 2.06, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): CC[C@@H]1CC2C[C@@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13
InChIKey: RAUCDOKTMDOIPF-NYRFGNLRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: relative affinity against Dopamine receptor D3 in ventral striatum using [3H](+)-7-OH-DPAT as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.41, ALogP 3.63, HBA 2, HBD 2, PSA 39.26, QED 0.84
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2cccc([N+](=O)[O-])c2)C1
InChIKey: KUJMJVJTQWVBSI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: relative affinity against Dopamine receptor D3 in ventral striatum using [3H](+)-7-OH-DPAT as radioligand
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 352.46, ALogP 4.82, HBA 4, HBD 0, PSA 46.38, QED 0.5
Compound (SMILES): CN(C)CCN1CCc2ccccc21
InChIKey: BNAWSOWKSSIPGW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 57.87 nM (pChEMBL 7.239999771118164)
Descriptors: MW 190.29, ALogP 1.61, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.[Na+]
InChIKey: HJSQTFAEDKLUPO-PDDZESAZSA-M
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: The compound was tested for the inhibition of [3H]propionyl specific binding to Cholecystokinin 8 receptor of guinea pig brain
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1092.24
Compound (SMILES): N[C@@H](Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)O
InChIKey: VSGUEKZRMJVQOH-LURJTMIESA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Agonist activity at cyclothiazide-desensitized rat recombinant flop iGluR1 expressed in Xenopus laevis oocytes by two electrode voltage-clamp electrophysiology method
Measurement: EC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.23, ALogP -1.56, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): COc1ccc(-c2nc(O)c3ccccc3n2)cc1
InChIKey: HETSSARHFAGODR-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): COc1cc2occc2c2oc(=O)ccc12
InChIKey: AJSPSRWWZBBIOR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 216.19, ALogP 2.55, HBA 4, HBD 0, PSA 52.58, QED 0.59
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2cccc(Br)c2)C1
InChIKey: AZJLNNJMUCJPAO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: relative affinity against Dopamine receptor D3 in ventral striatum using [3H](+)-7-OH-DPAT as radioligand
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.36, ALogP 5.67, HBA 2, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: QXQAFIAKTXDYFI-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 337.38, ALogP 2.16, HBA 4, HBD 2, PSA 91.22, QED 0.76
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: MVVPIAAVGAWJNQ-DOFZRALJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.64, ALogP 6.9, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChIKey: GVOUFPWUYJWQSK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 364.44, ALogP 5.3, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2ccccc2)C1
InChIKey: QSIVEZLJXIOJFH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: relative affinity against Dopamine receptor D3 in ventral striatum using [3H](+)-7-OH-DPAT as radioligand
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 307.46, ALogP 4.91, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LMPYZYVPWMXPEP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Fibrinogen Receptor integrin alphaIIb-beta3 in ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: UUABPOTWOAIFHX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: relative affinity against Dopamine receptor D3 in ventral striatum using [3H](+)-7-OH-DPAT as radioligand
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.35, ALogP 6.22, HBA 2, HBD 0, PSA 3.24, QED 0.51
Compound (SMILES): N=C(N)N1CCCC(C[C@@H](C=O)NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1
InChIKey: JTGAZLYCGWWGII-AKQSQHNNSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate trypsin
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 520.66, ALogP 0.17, HBA 6, HBD 4, PSA 165.76, QED 0.19
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC1CCCN(C(=N)N)C1
InChIKey: HLEXEFPWIXSUIV-WDHNVLQZSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate trypsin
Measurement: IC50 = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 550.7, ALogP 0.92, HBA 7, HBD 4, PSA 174.99, QED 0.11
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(C)CCO
InChIKey: DZOXWGMUPHVUCW-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from Cannabinoid receptor 1 of rat forebrain membranes
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 361.57, ALogP 5.58, HBA 2, HBD 1, PSA 40.54, QED 0.29
Compound (SMILES): COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2Cl)c1
InChIKey: ZQYDKYDSKVGDJP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 359.82, ALogP 3.08, HBA 7, HBD 3, PSA 108.31, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AQXYHKIZMZEAGF-DFQGMJKVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 expressed in CHO cells was determined by using[3H]DAMGO as radioligand
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1375.69
Compound (SMILES): O=C(CCCN1CCN(c2ncccn2)CC1)c1ccc(F)cc1
InChIKey: WEVJMQOBCRCIPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human cloned 5HT1A receptor
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 328.39, ALogP 2.4, HBA 5, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3ccccc3)cc2c1
InChIKey: ICMIJSRDISNKOC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 251.28, ALogP 3.41, HBA 2, HBD 1, PSA 42.09, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2C(=O)NO)cc1
InChIKey: WFVYENBQHIIIQE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her2 sheddase activity in BT474 cell line
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 314.36, ALogP 0.74, HBA 5, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): Cc1cc(Br)ccc1S(=O)(=O)N1CCCSC(C)(C)[C@@H]1C(=O)NO
InChIKey: YTCCTPYUECNUFO-ZDUSSCGKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 437.38, ALogP 2.54, HBA 5, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: XGJAXXYDMLECBQ-HNNXBMFYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 418.54, ALogP 1.49, HBA 7, HBD 2, PSA 105.17, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCSC[C@@]2(C)C(=O)NO)cc1
InChIKey: GFDLNQRSUGRRNQ-AWEZNQCLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 360.46, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): CCCc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: BPNDGQNQHSBNOE-HNNXBMFYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 386.54, ALogP 2.42, HBA 5, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: NOXYNXIAEWTFQX-INIZCTEOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 448.56, ALogP 1.33, HBA 7, HBD 2, PSA 130.08, QED 0.37
Compound (SMILES): COCOC1CSC(C)(C)[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: XXOLBMKULOJKQR-WUJWULDRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 434.54, ALogP 1.07, HBA 8, HBD 2, PSA 114.4, QED 0.37
Compound (SMILES): CC1(C)[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Br)cc2)CCCS1(=O)=O
InChIKey: RMKNDVDQYWXAON-LBPRGKRZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 455.35, ALogP 0.91, HBA 6, HBD 2, PSA 120.85, QED 0.52
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(Br)cc2)[C@H]1C(=O)NO
InChIKey: XSWDEIOVOAQSMZ-LBPRGKRZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 423.35, ALogP 2.23, HBA 5, HBD 2, PSA 86.71, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: CQRAUIRVDKNRIO-ZDUSSCGKSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of neutrophil collagenase (Matrix metalloprotease-8)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 406.48, ALogP 0.16, HBA 7, HBD 2, PSA 130.08, QED 0.54
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)[C@H]1C(=O)NO
InChIKey: VCUJZXCWHYPIIH-SFHVURJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 438.55, ALogP 3.27, HBA 5, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO
InChIKey: GAQJSKIBXSLAJK-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 437.54, ALogP 2.65, HBA 7, HBD 2, PSA 108.83, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: IBRCQOLHLBIVAH-AWEZNQCLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 404.51, ALogP 1.1, HBA 7, HBD 2, PSA 105.17, QED 0.57
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(-c3ccccn3)s2)[C@H]1C(=O)NO
InChIKey: TUSYEXLVYIINDP-HNNXBMFYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 427.57, ALogP 2.59, HBA 7, HBD 2, PSA 99.6, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: CYYCSKFJEOSZTF-ZDUSSCGKSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of neutrophil collagenase (Matrix metalloprotease-8)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 374.48, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): COc1ccc(Sc2c(C)[nH]c3nc(N)nc(O)c23)cc1OC
InChIKey: AGHPTCSNQQLEIQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The inhibitory concentration of compound against Dihydrofolate reductases on Pneumocystis carini
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 332.39, ALogP 2.72, HBA 7, HBD 3, PSA 106.28, QED 0.67
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccccc1
InChIKey: VWYPIOVWHNNYFB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The inhibitory concentration of compound was evaluated on Pneumocystis carini Thymidylate synthase
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 272.33, ALogP 2.71, HBA 5, HBD 3, PSA 87.82, QED 0.67
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Compound was evaluated for inhibition of rat Slc18a2 in an ex vivo assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): COc1ccc2cccc(C(CO)CNC(C)=O)c2c1
InChIKey: ACRFALLEPRLOAU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 273.33, ALogP 2.06, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): CC[C@@H]1CC2C[C@@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13
InChIKey: RAUCDOKTMDOIPF-NYRFGNLRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Relative affinity against Opioid receptor mu 1 in thalamus using [3H]DAMGO as radioligand
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 296.41, ALogP 3.63, HBA 2, HBD 2, PSA 39.26, QED 0.84
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2cccc([N+](=O)[O-])c2)C1
InChIKey: KUJMJVJTQWVBSI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Relative affinity against Opioid receptor mu 1 in thalamus using [3H]DAMGO as radioligand
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 352.46, ALogP 4.82, HBA 4, HBD 0, PSA 46.38, QED 0.5
Compound (SMILES): CN(C)CCN1CCc2ccccc21
InChIKey: BNAWSOWKSSIPGW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 190.29, ALogP 1.61, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.[Na+]
InChIKey: HJSQTFAEDKLUPO-PDDZESAZSA-M
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: The compound was tested for the inhibition of [3H]propionyl specific binding to Cholecystokinin 8 receptor of guinea pig pancreatic membrane
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 1092.24
Compound (SMILES): N[C@@H](Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)O
InChIKey: VSGUEKZRMJVQOH-LURJTMIESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 239.23, ALogP -1.56, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): COc1ccc(-c2nc(O)c3ccccc3n2)cc1
InChIKey: HETSSARHFAGODR-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): COc1cc2occc2c2oc(=O)ccc12
InChIKey: AJSPSRWWZBBIOR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 216.19, ALogP 2.55, HBA 4, HBD 0, PSA 52.58, QED 0.59
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCCCC3CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: IWSQCIMNLVNBPU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 372.43, ALogP 1.71, HBA 5, HBD 3, PSA 129.07, QED 0.52
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2cccc(Br)c2)C1
InChIKey: AZJLNNJMUCJPAO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Relative affinity against Opioid receptor mu 1 in thalamus using [3H]DAMGO as radioligand
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.36, ALogP 5.67, HBA 2, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: QXQAFIAKTXDYFI-KRWDZBQOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.38, ALogP 2.16, HBA 4, HBD 2, PSA 91.22, QED 0.76
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: MVVPIAAVGAWJNQ-DOFZRALJSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 439.64, ALogP 6.9, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChIKey: GVOUFPWUYJWQSK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.44, ALogP 5.3, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2ccccc2)C1
InChIKey: QSIVEZLJXIOJFH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Relative affinity against Opioid receptor mu 1 in thalamus using [3H]DAMGO as radioligand
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 307.46, ALogP 4.91, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LMPYZYVPWMXPEP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: UUABPOTWOAIFHX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Relative affinity against Opioid receptor mu 1 in thalamus using [3H]DAMGO as radioligand
Measurement: IC50 = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 376.35, ALogP 6.22, HBA 2, HBD 0, PSA 3.24, QED 0.51
Compound (SMILES): N=C(N)N1CCCC(C[C@@H](C=O)NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1
InChIKey: JTGAZLYCGWWGII-AKQSQHNNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate Coagulation factor X
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 520.66, ALogP 0.17, HBA 6, HBD 4, PSA 165.76, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AQXYHKIZMZEAGF-DFQGMJKVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards opioid receptor delta 1 expressed in CHO cells was determined by using [3H]DPDPE as radioligand
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1375.69
Compound (SMILES): O=C(CCCN1CCN(c2ncccn2)CC1)c1ccc(F)cc1
InChIKey: WEVJMQOBCRCIPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human cloned 5HT2A receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 328.39, ALogP 2.4, HBA 5, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3ccccc3)cc2c1
InChIKey: ICMIJSRDISNKOC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 251.28, ALogP 3.41, HBA 2, HBD 1, PSA 42.09, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: CQRAUIRVDKNRIO-ZDUSSCGKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of gelatinase-B (Matrix metalloprotease-9)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 406.48, ALogP 0.16, HBA 7, HBD 2, PSA 130.08, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: CYYCSKFJEOSZTF-ZDUSSCGKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of gelatinase-B (Matrix metalloprotease-9)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 374.48, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): COc1ccc(Sc2c(C)[nH]c3nc(N)nc(O)c23)cc1OC
InChIKey: AGHPTCSNQQLEIQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: The inhibitory concentration of compound against Dihydrofolate reductases on rat liver
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 332.39, ALogP 2.72, HBA 7, HBD 3, PSA 106.28, QED 0.67
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): CC[C@@H]1CC2C[C@@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13
InChIKey: RAUCDOKTMDOIPF-NYRFGNLRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: relative affinity against Opioid receptor kappa 1 in insular Ctx using [3H]U-69593 as radioligand
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 296.41, ALogP 3.63, HBA 2, HBD 2, PSA 39.26, QED 0.84
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2cccc([N+](=O)[O-])c2)C1
InChIKey: KUJMJVJTQWVBSI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: relative affinity against Opioid receptor kappa 1 in insular Ctx using [3H]U-69593 as radioligand
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 352.46, ALogP 4.82, HBA 4, HBD 0, PSA 46.38, QED 0.5
Compound (SMILES): CN(C)CCN1CCc2ccccc21
InChIKey: BNAWSOWKSSIPGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Displacement of [3H]5-HT binding to serotonin receptor of rat fundus membranes
Measurement: Kd = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 190.29, ALogP 1.61, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): N[C@@H](Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)O
InChIKey: VSGUEKZRMJVQOH-LURJTMIESA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from rat GluK3 expressed in Sf9 cells
Measurement: Ki = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 239.23, ALogP -1.56, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): COc1ccc(-c2nc(O)c3ccccc3n2)cc1
InChIKey: HETSSARHFAGODR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCCCC3CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: IWSQCIMNLVNBPU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of GPIIb/IIIa binding in activated human platelets
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 372.43, ALogP 1.71, HBA 5, HBD 3, PSA 129.07, QED 0.52
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2cccc(Br)c2)C1
InChIKey: AZJLNNJMUCJPAO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: relative affinity against Opioid receptor kappa 1 in insular Ctx using [3H]U-69593 as radioligand
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.36, ALogP 5.67, HBA 2, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: QXQAFIAKTXDYFI-KRWDZBQOSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.38, ALogP 2.16, HBA 4, HBD 2, PSA 91.22, QED 0.76
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: MVVPIAAVGAWJNQ-DOFZRALJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 439.64, ALogP 6.9, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChIKey: GVOUFPWUYJWQSK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 9970.1 nM (pChEMBL 5)
Descriptors: MW 364.44, ALogP 5.3, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2ccccc2)C1
InChIKey: QSIVEZLJXIOJFH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: relative affinity against Opioid receptor kappa 1 in insular Ctx using [3H]U-69593 as radioligand
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 307.46, ALogP 4.91, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LMPYZYVPWMXPEP-UHFFFAOYSA-N
Target: Integrin alpha-M/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11215
Assay: Inhibition of Mac-1 integrin (alphaM-beta2)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): CCN1CCc2c(sc3ccccc23)C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: UUABPOTWOAIFHX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: relative affinity against Opioid receptor kappa 1 in insular Ctx using [3H]U-69593 as radioligand
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.35, ALogP 6.22, HBA 2, HBD 0, PSA 3.24, QED 0.51
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: UDP-glucuronosyltransferase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22309
Assay: Induction of UGT1A1 (unknown origin) assessed as increase in intracellular acidic autophagy vesicles formation
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): O=C(CCCN1CCN(c2ncccn2)CC1)c1ccc(F)cc1
InChIKey: WEVJMQOBCRCIPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human cloned 5HT2C receptor
Measurement: Ki = 4132 nM (pChEMBL 5.380000114440918)
Descriptors: MW 328.39, ALogP 2.4, HBA 5, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3ccccc3)cc2c1
InChIKey: ICMIJSRDISNKOC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 251.28, ALogP 3.41, HBA 2, HBD 1, PSA 42.09, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: CQRAUIRVDKNRIO-ZDUSSCGKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 406.48, ALogP 0.16, HBA 7, HBD 2, PSA 130.08, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: CYYCSKFJEOSZTF-ZDUSSCGKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 374.48, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): COc1ccc(Sc2c(C)[nH]c3nc(N)nc(O)c23)cc1OC
InChIKey: AGHPTCSNQQLEIQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: The inhibitory concentration of compound against Dihydrofolate reductases on Toxoplasma gondii
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.39, ALogP 2.72, HBA 7, HBD 3, PSA 106.28, QED 0.67
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for the inhibition of dihydrofolate reductase in P388 cells
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): Oc1cc2c(cc1O)C(c1ccccc1)CNCC2
InChIKey: JUDKOGFHZYMDMF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at dopamine D1 receptor expressed in HEK293 cells by by [35S]GTPgammaS binding assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): C=CCN1CCc2cc(O)c(O)cc2[C@H](c2ccccc2)C1
InChIKey: QBUVZVXIRYFENV-KRWDZBQOSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.38, ALogP 3.27, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Br)[C@H](c2ccccc2)C1
InChIKey: KKZGFVAZUKHFAC-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.28, ALogP 4.04, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccccc3o2)c1N
InChIKey: QFWCYNPOPKQOKV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 267.28, ALogP 3.05, HBA 4, HBD 1, PSA 65.46, QED 0.72
Compound (SMILES): Oc1cc2c(cc1O)[C@H](c1ccccc1)CNCC2
InChIKey: JUDKOGFHZYMDMF-AWEZNQCLSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1
InChIKey: UIAYVIIHMORPSJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 3.48, HBA 3, HBD 1, PSA 62.4, QED 0.82
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)/C=C/c4ccccc4)c2O)OC(C)(C)C=C3)c1O
InChIKey: DEZFNHCVIZBHBI-ZHACJKMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 516.55, ALogP 5.4, HBA 8, HBD 5, PSA 144.52, QED 0.22
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(\N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-JYFOCSDGSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Inhibition of the dual specificity kinase MEK-2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12
InChIKey: FWEOQOXTVHGIFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) using biotinylated maltose peptide as substrate after 60 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 299.35, ALogP 3.83, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1-like Histone H3 Methyltransferase (unknown origin)
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 384.42, ALogP -1.44, HBA 11, HBD 5, PSA 182.63, QED 0.35
Compound (SMILES): N/N=c1\[nH][nH]/c(=N\N)c2ccccc12
InChIKey: VQKLRVZQQYVIJW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 190.21, ALogP -0.96, HBA 4, HBD 4, PSA 108.34, QED 0.32
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
InChIKey: DJUFPMUQJKWIJB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 14000.1 nM (pChEMBL 4.849999904632568)
Descriptors: MW 518.06, ALogP 6.09, HBA 7, HBD 2, PSA 73.75, QED 0.23
Compound (SMILES): Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]
InChIKey: ZFMITUMMTDLWHR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 209.25, ALogP -0.13, HBA 5, HBD 2, PSA 95.11, QED 0.5
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88