lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C(=Cc1coc2nc(=N)[nH]c(N)c12)CC(C)C
InChIKey: GSEWOBPWXZKJLQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of mouse DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 338.41, ALogP 3.81, HBA 5, HBD 3, PSA 100.92, QED 0.66
Compound (SMILES): CCC(C)C(=Cc1coc2nc(=N)[nH]c(N)c12)c1ccccc1OC
InChIKey: GGNUJBNONVTLHE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 338.41, ALogP 3.81, HBA 5, HBD 3, PSA 100.92, QED 0.66
Compound (SMILES): CCCC(Cc1coc2nc(N)nc(N)c12)c1ccccc1OC
InChIKey: YGUDCFAGRCRLHT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 326.4, ALogP 3.52, HBA 6, HBD 2, PSA 100.19, QED 0.72
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)C(C1CCNC1)=CC2)c1c(Cl)nc2sccn12
InChIKey: LDEQLBJRYFYFBT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.95, ALogP 3.4, HBA 6, HBD 2, PSA 75.5, QED 0.68
Compound (SMILES): COc1ccccc1C(Cc1coc2nc(N)nc(N)c12)C(C)C
InChIKey: AALMZTNNZVHOAS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of mouse DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 326.4, ALogP 3.38, HBA 6, HBD 2, PSA 100.19, QED 0.75
Compound (SMILES): COc1ccccc1C(Cc1coc2nc(N)nc(N)c12)C1CC1
InChIKey: ABOUXXMKTJTICI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.38, ALogP 3.13, HBA 6, HBD 2, PSA 100.19, QED 0.75
Compound (SMILES): Cc1ccnc2c1ccc1c(C)ccnc12
InChIKey: JIVLDFFWTQYGSR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(NS(C)(=O)=O)CC2)ccc2[nH]ccc12
InChIKey: XTCHBPCWJUSYFA-HWKANZROSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.62, ALogP 3.9, HBA 6, HBD 3, PSA 113.91, QED 0.45
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CN2CCNCC2)ccc2[nH]ccc12
InChIKey: MODWLWDUUDGOEB-NSCUHMNNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 372.48, ALogP 3.41, HBA 5, HBD 3, PSA 79.77, QED 0.64
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCNCC2)ccc2[nH]ccc12
InChIKey: BUCGAQTZOOCIRW-DUXPYHPUSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by fluorescence polarization assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 386.5, ALogP 3.8, HBA 5, HBD 3, PSA 79.77, QED 0.6
Compound (SMILES): Oc1ccccc1/C=N/CC/N=C/c1ccccc1O
InChIKey: VEUMANXWQDHAJV-JYFOCSDGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 268.32, ALogP 2.64, HBA 4, HBD 2, PSA 65.18, QED 0.65
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(N)CC2)ccc2[nH]ccc12
InChIKey: SZJIXBKHTOPEKG-DUXPYHPUSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by fluorescence polarization assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@@H](N)C2)ccc2[nH]ccc12
InChIKey: KAJIDAUQCMSGGN-XQASTXFUSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): O=C(O)CCc1nc2ccccc2[nH]1
InChIKey: XYWJNTOURDMTPI-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 190.2, ALogP 1.58, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1n[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: HPTQHXKWSUVNNR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed CHO-K1 cells coexpressing Galpha15 assessed as induction of intracellular calcium release by FLIPR calcium assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 178.23, ALogP 1.87, HBA 2, HBD 1, PSA 45.75, QED 0.66
Compound (SMILES): Nc1ccc2cn[nH]c2c1
InChIKey: KEJFADGISRFLFO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.O=C(O)C(=O)O
InChIKey: KDTKBOMJHUSXPY-OTYZVKEYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.57, ALogP 3.06, HBA 5, HBD 3, PSA 82.03, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(C(F)(F)F)cc1.O=C(O)C(=O)O
InChIKey: DTUJQGYUMHBIEC-APVPXXETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 514.54, ALogP 3.77, HBA 5, HBD 3, PSA 82.03, QED 0.58
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Br)cc1.O=C(O)C(=O)O
InChIKey: QUHIZQDFMSQVAL-APVPXXETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 525.44, ALogP 3.52, HBA 5, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(I)cc1.O=C(O)C(=O)O
InChIKey: OZVXEQBRWQTEAI-APVPXXETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 572.44, ALogP 3.36, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.O=C(O)C(=O)O
InChIKey: KQHULCCZMBRQPP-SWXPLBCQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.66, ALogP 4.05, HBA 5, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIKey: DAAAXDDYDRQHMJ-APVPXXETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 515.44, ALogP 4.06, HBA 5, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: XSVNUWHYTFZHKK-APVPXXETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.99, ALogP 3.41, HBA 5, HBD 3, PSA 82.03, QED 0.62
Compound (SMILES): CN1CCN(c2cc(NCc3c(Cl)cccc3Cl)nc(N)n2)CC1
InChIKey: ICAQZJCLBRKWBG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in Sf9 cells co-expressing Galphai2, Gbeta1gamma2 and RGS4 
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 367.28, ALogP 2.73, HBA 6, HBD 2, PSA 70.31, QED 0.87
Compound (SMILES): CN1CCN(c2cc(NCc3ccccc3Cl)nc(N)n2)CC1
InChIKey: FWRAMRVPMYVJMR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in Sf9 cells co-expressing Galphai2, Gbeta1gamma2 and RGS4 
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 332.84, ALogP 2.08, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): Cc1ccccc1CNc1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: QJNCEPWQQYZJCX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in Sf9 cells co-expressing Galphai2, Gbeta1gamma2 and RGS4 
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 312.42, ALogP 1.73, HBA 6, HBD 2, PSA 70.31, QED 0.9
Compound (SMILES): CN1CCN(c2cc(NCc3ccc(F)cc3)nc(N)n2)CC1
InChIKey: ZPAHWVAWJGJPSL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in Sf9 cells co-expressing Galphai2, Gbeta1gamma2 and RGS4 
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 316.38, ALogP 1.56, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): O=c1c(Cl)c(Cl)cnn1-c1ccccc1
InChIKey: VKWCOHVAHQOJGU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.08, ALogP 2.54, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1cccc(-n2ncc(Cl)c(Cl)c2=O)c1
InChIKey: SYUPLLHVMCLXEM-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 5198 nM (pChEMBL 5.28000020980835)
Descriptors: MW 255.1, ALogP 2.85, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2cccc(O)c2)c1)C(=O)O
InChIKey: ZNFSSBKROKSXNN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5-1b expressed in baculovirus-infected insect Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 326.18, ALogP 3.32, HBA 3, HBD 3, PSA 83.55, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: RASKYMQICXHQMH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at wild type rat NR1/NR2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 432.33, ALogP 2.97, HBA 5, HBD 3, PSA 96.53, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIKey: IBYWUFHJUDTSOC-SOVPELCUSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 281.23, ALogP -1.89, HBA 9, HBD 4, PSA 156.61, QED 0.49
Compound (SMILES): CN1CCCc2cc3c(cc2-c2ccccc2CC1)OCO3
InChIKey: IPSSDOFRDHFANX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 3.5, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): NCC[C@@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZMXLKLOJDLMZFC-MRXNPFEDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 assessed as cAMP hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.4, ALogP 4.37, HBA 3, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): NCC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZMXLKLOJDLMZFC-INIZCTEOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 assessed as cAMP hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.4, ALogP 4.37, HBA 3, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@@H](Oc3cccc4ccccc34)c3cccs3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: QOGSMHDQGODXBS-BEJSXWRTSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 assessed as cAMP hydrolysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 637.85, ALogP 8.02, HBA 7, HBD 1, PSA 72.39, QED 0.11
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@H](Oc3cccc4ccccc34)c3cccs3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: QOGSMHDQGODXBS-HHMOXRITSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 assessed as cAMP hydrolysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 637.85, ALogP 8.02, HBA 7, HBD 1, PSA 72.39, QED 0.11
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2
InChIKey: PFENFDGYVLAFBR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 316.43, ALogP 3.07, HBA 5, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): COc1ccccc1/C(C)=C/c1coc2nc(N)nc(N)c12
InChIKey: JXICVPBZQSPDOK-VQHVLOKHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of mouse DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 296.33, ALogP 2.96, HBA 6, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): CCCCC(Cc1coc2nc(N)nc(N)c12)c1ccccc1OC
InChIKey: VYSGSWCDOXJVNF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 93900 nM (pChEMBL 4.03000020980835)
Descriptors: MW 340.43, ALogP 3.91, HBA 6, HBD 2, PSA 100.19, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATLZVWRXMUZKNV-RBYRPSCESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membranes
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1211.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATLZVWRXMUZKNV-KMWMRXANSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membranes
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1211.32
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CYKFSGXEZOAASR-RBYRPSCESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1211.32
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CYKFSGXEZOAASR-KMWMRXANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1211.32
Compound (SMILES): COc1ccccc1/C(C)=C\c1coc2nc(N)nc(N)c12
InChIKey: JXICVPBZQSPDOK-CLFYSBASSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 10190 nM (pChEMBL 4.989999771118164)
Descriptors: MW 296.33, ALogP 2.96, HBA 6, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): CCCC(=Cc1coc2nc(=N)[nH]c(N)c12)c1ccccc1OC
InChIKey: QRIUQJQGVYRORZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 324.38, ALogP 3.57, HBA 5, HBD 3, PSA 100.92, QED 0.67
Compound (SMILES): COc1ccccc1C(Cc1coc2nc(N)nc(N)c12)CC(C)C
InChIKey: FZTBMWCWXXNRIA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 62700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 340.43, ALogP 3.77, HBA 6, HBD 2, PSA 100.19, QED 0.71
Compound (SMILES): CCC(C)C(Cc1coc2nc(N)nc(N)c12)c1ccccc1OC
InChIKey: AYLKSELOGWVDPG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 340.43, ALogP 3.77, HBA 6, HBD 2, PSA 100.19, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: ANZXICRKKYOVMY-SZOBAZRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated contraction
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 586.72, ALogP -0.67, HBA 8, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): COc1ccccc1C(=Cc1coc2nc(=N)[nH]c(N)c12)C(C)C
InChIKey: ZBHMLBFDTQKTKI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 324.38, ALogP 3.42, HBA 5, HBD 3, PSA 100.92, QED 0.68
Compound (SMILES): COc1ccccc1C(=Cc1coc2nc(=N)[nH]c(N)c12)C1CC1
InChIKey: PUOLMVSSUQSKAQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 10340 nM (pChEMBL 4.989999771118164)
Descriptors: MW 322.37, ALogP 3.18, HBA 5, HBD 3, PSA 100.92, QED 0.69
Compound (SMILES): CN1CCc2c(sc(N)c2C(=O)O)C1
InChIKey: VQZLJWGKOTZDDG-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 212.27, ALogP 1.02, HBA 4, HBD 2, PSA 66.56, QED 0.73
Compound (SMILES): CCCCC(=Cc1coc2nc(=N)[nH]c(N)c12)c1ccccc1OC
InChIKey: OJEFVGFDNJBOHB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 338.41, ALogP 3.96, HBA 5, HBD 3, PSA 100.92, QED 0.63
Compound (SMILES): COc1ccccc1C(=Cc1coc2nc(=N)[nH]c(N)c12)CC(C)C
InChIKey: GSEWOBPWXZKJLQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 86500 nM (pChEMBL 4.059999942779541)
Descriptors: MW 338.41, ALogP 3.81, HBA 5, HBD 3, PSA 100.92, QED 0.66
Compound (SMILES): CCC(C)C(=Cc1coc2nc(=N)[nH]c(N)c12)c1ccccc1OC
InChIKey: GGNUJBNONVTLHE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 338.41, ALogP 3.81, HBA 5, HBD 3, PSA 100.92, QED 0.66
Compound (SMILES): CCCC(Cc1coc2nc(N)nc(N)c12)c1ccccc1OC
InChIKey: YGUDCFAGRCRLHT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 326.4, ALogP 3.52, HBA 6, HBD 2, PSA 100.19, QED 0.72
Compound (SMILES): COc1ccccc1C(Cc1coc2nc(N)nc(N)c12)C(C)C
InChIKey: AALMZTNNZVHOAS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 326.4, ALogP 3.38, HBA 6, HBD 2, PSA 100.19, QED 0.75
Compound (SMILES): COc1ccccc1C(Cc1coc2nc(N)nc(N)c12)C1CC1
InChIKey: ABOUXXMKTJTICI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.38, ALogP 3.13, HBA 6, HBD 2, PSA 100.19, QED 0.75
Compound (SMILES): Cc1ccnc2c1ccc1c(C)ccnc12
InChIKey: JIVLDFFWTQYGSR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(NS(C)(=O)=O)CC2)ccc2[nH]ccc12
InChIKey: XTCHBPCWJUSYFA-HWKANZROSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 478.62, ALogP 3.9, HBA 6, HBD 3, PSA 113.91, QED 0.45
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CN2CCNCC2)ccc2[nH]ccc12
InChIKey: MODWLWDUUDGOEB-NSCUHMNNSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 372.48, ALogP 3.41, HBA 5, HBD 3, PSA 79.77, QED 0.64
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCNCC2)ccc2[nH]ccc12
InChIKey: BUCGAQTZOOCIRW-DUXPYHPUSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 386.5, ALogP 3.8, HBA 5, HBD 3, PSA 79.77, QED 0.6
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(N)CC2)ccc2[nH]ccc12
InChIKey: SZJIXBKHTOPEKG-DUXPYHPUSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@@H](N)C2)ccc2[nH]ccc12
InChIKey: KAJIDAUQCMSGGN-XQASTXFUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): O=C(O)CCc1nc2ccccc2[nH]1
InChIKey: XYWJNTOURDMTPI-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.2, ALogP 1.58, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Nc1ccc2cn[nH]c2c1
InChIKey: KEJFADGISRFLFO-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.O=C(O)C(=O)O
InChIKey: KDTKBOMJHUSXPY-OTYZVKEYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Activity at NOP expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.57, ALogP 3.06, HBA 5, HBD 3, PSA 82.03, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(C(F)(F)F)cc1.O=C(O)C(=O)O
InChIKey: DTUJQGYUMHBIEC-APVPXXETSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Activity at NOP expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.54, ALogP 3.77, HBA 5, HBD 3, PSA 82.03, QED 0.58
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Br)cc1.O=C(O)C(=O)O
InChIKey: QUHIZQDFMSQVAL-APVPXXETSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Activity at NOP expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.44, ALogP 3.52, HBA 5, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(I)cc1.O=C(O)C(=O)O
InChIKey: OZVXEQBRWQTEAI-APVPXXETSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Activity at NOP expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.44, ALogP 3.36, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.O=C(O)C(=O)O
InChIKey: KQHULCCZMBRQPP-SWXPLBCQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Activity at NOP expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.66, ALogP 4.05, HBA 5, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIKey: DAAAXDDYDRQHMJ-APVPXXETSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Activity at NOP expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.44, ALogP 4.06, HBA 5, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: XSVNUWHYTFZHKK-APVPXXETSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Activity at NOP expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.99, ALogP 3.41, HBA 5, HBD 3, PSA 82.03, QED 0.62
Compound (SMILES): CN1CCN(c2cc(NCc3c(Cl)cccc3Cl)nc(N)n2)CC1
InChIKey: ICAQZJCLBRKWBG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 367.28, ALogP 2.73, HBA 6, HBD 2, PSA 70.31, QED 0.87
Compound (SMILES): CN1CCN(c2cc(NCc3ccccc3Cl)nc(N)n2)CC1
InChIKey: FWRAMRVPMYVJMR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 332.84, ALogP 2.08, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): Cc1ccccc1CNc1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: QJNCEPWQQYZJCX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 312.42, ALogP 1.73, HBA 6, HBD 2, PSA 70.31, QED 0.9
Compound (SMILES): CN1CCN(c2cc(NCc3ccc(F)cc3)nc(N)n2)CC1
InChIKey: ZPAHWVAWJGJPSL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 316.38, ALogP 1.56, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): O=c1c(Cl)c(Cl)cnn1-c1ccccc1
InChIKey: VKWCOHVAHQOJGU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 241.08, ALogP 2.54, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1cccc(-n2ncc(Cl)c(Cl)c2=O)c1
InChIKey: SYUPLLHVMCLXEM-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49801 nM (pChEMBL 4.302999973297119)
Descriptors: MW 255.1, ALogP 2.85, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: RASKYMQICXHQMH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR1/NR2B receptor D101A mutant expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 432.33, ALogP 2.97, HBA 5, HBD 3, PSA 96.53, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIKey: IBYWUFHJUDTSOC-SOVPELCUSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma receptor 2 (unknown origin)
Measurement: Ki = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 281.23, ALogP -1.89, HBA 9, HBD 4, PSA 156.61, QED 0.49
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2
InChIKey: PFENFDGYVLAFBR-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 316.43, ALogP 3.07, HBA 5, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): COc1ccccc1/C(C)=C/c1coc2nc(N)nc(N)c12
InChIKey: JXICVPBZQSPDOK-VQHVLOKHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 296.33, ALogP 2.96, HBA 6, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATLZVWRXMUZKNV-RBYRPSCESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1211.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATLZVWRXMUZKNV-KMWMRXANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1211.32
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CYKFSGXEZOAASR-RBYRPSCESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1211.32
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CYKFSGXEZOAASR-KMWMRXANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1211.32
Compound (SMILES): COc1ccccc1/C(C)=C\c1coc2nc(N)nc(N)c12
InChIKey: JXICVPBZQSPDOK-CLFYSBASSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 296.33, ALogP 2.96, HBA 6, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): CCCC(=Cc1coc2nc(=N)[nH]c(N)c12)c1ccccc1OC
InChIKey: QRIUQJQGVYRORZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 324.38, ALogP 3.57, HBA 5, HBD 3, PSA 100.92, QED 0.67
Compound (SMILES): CCC(C)C(Cc1coc2nc(N)nc(N)c12)c1ccccc1OC
InChIKey: AYLKSELOGWVDPG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of mouse DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.43, ALogP 3.77, HBA 6, HBD 2, PSA 100.19, QED 0.71
Compound (SMILES): CN1CCc2c(sc(N)c2C(=O)O)C1
InChIKey: VQZLJWGKOTZDDG-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 11660 nM (pChEMBL 4.929999828338623)
Descriptors: MW 212.27, ALogP 1.02, HBA 4, HBD 2, PSA 66.56, QED 0.73
Compound (SMILES): COc1ccccc1C(Cc1coc2nc(N)nc(N)c12)C(C)C
InChIKey: AALMZTNNZVHOAS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 326.4, ALogP 3.38, HBA 6, HBD 2, PSA 100.19, QED 0.75
Compound (SMILES): COc1ccccc1C(Cc1coc2nc(N)nc(N)c12)C1CC1
InChIKey: ABOUXXMKTJTICI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 3.13, HBA 6, HBD 2, PSA 100.19, QED 0.75
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(NS(C)(=O)=O)CC2)ccc2[nH]ccc12
InChIKey: XTCHBPCWJUSYFA-HWKANZROSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.62, ALogP 3.9, HBA 6, HBD 3, PSA 113.91, QED 0.45
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCNCC2)ccc2[nH]ccc12
InChIKey: BUCGAQTZOOCIRW-DUXPYHPUSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 386.5, ALogP 3.8, HBA 5, HBD 3, PSA 79.77, QED 0.6
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(N)CC2)ccc2[nH]ccc12
InChIKey: SZJIXBKHTOPEKG-DUXPYHPUSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@@H](N)C2)ccc2[nH]ccc12
InChIKey: KAJIDAUQCMSGGN-XQASTXFUSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): O=C(O)CCc1nc2ccccc2[nH]1
InChIKey: XYWJNTOURDMTPI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.2, ALogP 1.58, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Nc1ccc2cn[nH]c2c1
InChIKey: KEJFADGISRFLFO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.O=C(O)C(=O)O
InChIKey: KDTKBOMJHUSXPY-OTYZVKEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at mu opioid receptor expressed in HEK293 cells assessed as inhibition of compound 11-induced [35S]GTPgammaS binding
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 460.57, ALogP 3.06, HBA 5, HBD 3, PSA 82.03, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(C(F)(F)F)cc1.O=C(O)C(=O)O
InChIKey: DTUJQGYUMHBIEC-APVPXXETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at mu opioid receptor expressed in HEK293 cells assessed as inhibition of compound 11-induced [35S]GTPgammaS binding
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 514.54, ALogP 3.77, HBA 5, HBD 3, PSA 82.03, QED 0.58
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Br)cc1.O=C(O)C(=O)O
InChIKey: QUHIZQDFMSQVAL-APVPXXETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at mu opioid receptor expressed in HEK293 cells assessed as inhibition of compound 11-induced [35S]GTPgammaS binding
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 525.44, ALogP 3.52, HBA 5, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(I)cc1.O=C(O)C(=O)O
InChIKey: OZVXEQBRWQTEAI-APVPXXETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at mu opioid receptor expressed in HEK293 cells assessed as inhibition of compound 11-induced [35S]GTPgammaS binding
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 572.44, ALogP 3.36, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.O=C(O)C(=O)O
InChIKey: KQHULCCZMBRQPP-SWXPLBCQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at mu opioid receptor expressed in HEK293 cells assessed as inhibition of compound 11-induced [35S]GTPgammaS binding
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 502.66, ALogP 4.05, HBA 5, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIKey: DAAAXDDYDRQHMJ-APVPXXETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inverse agonist activity at mu opioid receptor expressed in HEK293 cells assessed as inhibition of [35S]GTPgammaS binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.44, ALogP 4.06, HBA 5, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: XSVNUWHYTFZHKK-APVPXXETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inverse agonist activity at mu opioid receptor expressed in HEK293 cells assessed as inhibition of [35S]GTPgammaS binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.99, ALogP 3.41, HBA 5, HBD 3, PSA 82.03, QED 0.62
Compound (SMILES): O=c1c(Cl)c(Cl)cnn1-c1ccccc1
InChIKey: VKWCOHVAHQOJGU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.08, ALogP 2.54, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1cccc(-n2ncc(Cl)c(Cl)c2=O)c1
InChIKey: SYUPLLHVMCLXEM-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 255.1, ALogP 2.85, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIKey: IBYWUFHJUDTSOC-SOVPELCUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of sigma receptor 1 (unknown origin)
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 281.23, ALogP -1.89, HBA 9, HBD 4, PSA 156.61, QED 0.49
Compound (SMILES): CN1CCCc2cc3c(cc2-c2ccccc2CC1)OCO3
InChIKey: IPSSDOFRDHFANX-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1812 nM (pChEMBL 5.739999771118164)
Descriptors: MW 295.38, ALogP 3.5, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2
InChIKey: PFENFDGYVLAFBR-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  20500 nM (pChEMBL 4.688000202178955)
Descriptors: MW 316.43, ALogP 3.07, HBA 5, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): COc1ccccc1/C(C)=C/c1coc2nc(N)nc(N)c12
InChIKey: JXICVPBZQSPDOK-VQHVLOKHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 296.33, ALogP 2.96, HBA 6, HBD 2, PSA 100.19, QED 0.77