lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCO)Cc2ccccc2)c1
InChIKey: CCUNZALZUAILKH-BYYHNAKLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 425.92, ALogP 4.02, HBA 7, HBD 3, PSA 126.01, QED 0.37
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CN1CCOCC1)CCCC3)C(=O)N2
InChIKey: DDQFACKDLYLRGU-RGEXLXHISA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibitory activity against Yes tyrosine kinase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455.58, ALogP 3.01, HBA 5, HBD 2, PSA 91.5, QED 0.68
Compound (SMILES): CN(C)c1ccc(C2CC3CCC2N3)cn1
InChIKey: MKOQIVDOPMBHHG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards rat alpha2-beta2 neuronal nAChR expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 217.32, ALogP 1.76, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): Nc1ccc(C2CC3CCC2N3)cn1
InChIKey: HCTDOSGJQLYVRP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards rat alpha2-beta2 neuronal nAChR expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 189.26, ALogP 1.27, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): CCOC(=O)CN1CCN(CCCc2c(/C=C3\C(=O)Nc4ccc(S(=O)(=O)NC)cc43)[nH]c3c2CCCC3)CC1
InChIKey: WJAKMUHDSIHSPY-MOHJPFBDSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibitory activity against Yes tyrosine kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 569.73, ALogP 2.41, HBA 7, HBD 3, PSA 123.84, QED 0.3
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CC)CC)c1
InChIKey: AWLSZEUSZUASLX-GHVJWSGMSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 347.85, ALogP 3.86, HBA 6, HBD 2, PSA 105.78, QED 0.61
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C)CCN(CC)CC)c1
InChIKey: PRAXXWIIJXOUMQ-OCEACIFDSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 404.95, ALogP 3.8, HBA 7, HBD 2, PSA 109.02, QED 0.49
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C)Cc2ccccc2)c1
InChIKey: UKDLQAKCEIPQIC-CYYJNZCTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 395.9, ALogP 4.65, HBA 6, HBD 2, PSA 105.78, QED 0.47
Compound (SMILES): CCC(=O)OC1(c2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)C[C@@H]1C
InChIKey: REXOMGWVBIKJKZ-UBDBMELISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory concentration against rat striatal dopamine (D1) sensitive adenylate cyclase activity
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 411.52, ALogP 4.98, HBA 4, HBD 0, PSA 46.61, QED 0.45
Compound (SMILES): Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: XKKCQTLDIPIRQD-JGVFFNPUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit HIV reverse transcriptase
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 226.23, ALogP -0.49, HBA 5, HBD 2, PSA 84.32, QED 0.71
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CC(=O)O)CC1)CCCC3)C(=O)N2
InChIKey: USKFMBYPIMKTAD-QJOMJCCJSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibitory activity against Yes tyrosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 540.69, ALogP 2.81, HBA 6, HBD 3, PSA 122.81, QED 0.42
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCO)C(C)(C)C)c1
InChIKey: KBOHJYSZCLCAGO-OCOZRVBESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 391.91, ALogP 3.62, HBA 7, HBD 3, PSA 126.01, QED 0.51
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C(C)(C)C)C(C)(C)C)c1
InChIKey: LLFDIQYQIXGNLI-CYYJNZCTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 403.96, ALogP 5.42, HBA 6, HBD 2, PSA 105.78, QED 0.52
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NCCc2ccccc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: HZCXELQXYUFNCN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 644.73, ALogP 3.39, HBA 6, HBD 5, PSA 182.21, QED 0.12
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: DRMQDRKEWJYGAP-CPRJBALCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 688.73, ALogP 2.84, HBA 7, HBD 6, PSA 219.51, QED 0.09
Compound (SMILES): COc1ccc(-c2cc(-c3noc(C)n3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: LWBPSUPIGJIVLM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 374.4, ALogP 3.48, HBA 7, HBD 0, PSA 83.04, QED 0.54
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)C(F)(F)F
InChIKey: YGPYJEFIYYPEEE-OTKIHZFJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human Leukocyte Elastase from human sputum
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 687.14, ALogP 3.48, HBA 7, HBD 3, PSA 158.82, QED 0.33
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2Cc2c([nH]c4ccccc24)[C@H]3[C@H]1C5
InChIKey: TVTQHEAJUSXWSV-RWSUSOHTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity against mu-opioid receptor in guinea pig ileum in the presence of morphine
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 358.44, ALogP 3.47, HBA 3, HBD 2, PSA 48.49, QED 0.65
Compound (SMILES): Oc1ccc(OCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: CSOKNRXDEKJUFZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: In vitro inhibition of NMDA responses at NR1A/2B receptor expressed in Xenopus oocytes
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 311.42, ALogP 3.73, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12
InChIKey: GSAOUZGPXSGVRS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2ccccc12
InChIKey: HVQAJTFOCKOKIN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(-c3nc(C)no3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: FIRUPXQGBDGWLX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits expressed in L(tk-) cells (<50% inhibition at 2 uM)
Measurement: Ki > 667 nM (pChEMBL 6.176000118255615)
Descriptors: MW 374.4, ALogP 3.48, HBA 7, HBD 0, PSA 83.04, QED 0.54
Compound (SMILES): O=c1cc(Cc2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: ZUDKQDRWUFGUDQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: The compound was tested for Inhibitory effect against Aldose reductase 1 in bovine kidneys
Measurement: IC50 = 16780 nM (pChEMBL 4.78000020980835)
Descriptors: MW 268.27, ALogP 2.8, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): CC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: IQEQNVRDAVMDJB-QGZVFWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the Opioid receptor kappa 1 affinity using guinea pig brain membranes.
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 357.33, ALogP 4.11, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2cc(O)cc(O)c12
InChIKey: NHPGJRDBKLHEAL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 288.69, ALogP 3.52, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1
InChIKey: YQYVFVRQLZMJKJ-FQCAKNBISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to opioid receptor delta 1 of Chinese hamster ovary membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 271.4, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIKey: GLJNHEQKGADNBQ-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 660.36, ALogP 4.91, HBA 6, HBD 3, PSA 145.77, QED 0.3
Compound (SMILES): CN1CC[C@]23c4c5cc6sc(N)nc6c4OC2[C@@H](O)CCC3[C@H]1C5
InChIKey: KKRYMNWLKBTOGZ-RUMQYCIWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to opioid receptor delta 1 of Chinese hamster ovary membrane
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 343.45, ALogP 1.91, HBA 6, HBD 2, PSA 71.61, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cc1
InChIKey: PNILZVBINXNWHW-FHWLQOOXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 499.53, ALogP 2.71, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): O=c1c(Cc2ccc(-c3ccccc3)cc2)c(Cc2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: VNDXXOXOZNKUAW-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 2 expressed in Escherichia coli TB1
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 434.49, ALogP 6.05, HBA 4, HBD 2, PSA 70.67, QED 0.35
Compound (SMILES): O=C1CNC(=O)N1CCCCN1CCC(Cc2ccccc2)CC1
InChIKey: ZDMHENDRWIZCTI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: In vitro inhibition of NMDA responses at NR1A/2B receptor expressed in Xenopus oocytes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.44, ALogP 2.27, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): COc1cccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCCC2)c1C
InChIKey: XMNMWMZCEIDRDP-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Choristoneura fumiferana
UniProt: O77240
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Choristoneura fumiferana (CfEcR) and a luciferase reporter gene in CHO cells
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 365.47, ALogP 4.55, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): CCC(CC)(NC(=O)c1cccc(OC)c1C)C(=O)c1cc(C)cc(C)c1
InChIKey: ZMHWUNQHVGUBMQ-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Choristoneura fumiferana
UniProt: O77240
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Choristoneura fumiferana (CfEcR) and a luciferase reporter gene in CHO cells
Measurement: EC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 367.49, ALogP 4.79, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C)CC)c1.CS(=O)(=O)O
InChIKey: HPVCSCFCNONPJZ-QUABFQRHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 333.83, ALogP 3.47, HBA 6, HBD 2, PSA 105.78, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(-c3nc(C)cs3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: XNIDSAVZEZPOBT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 389.48, ALogP 4.55, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccccc1
InChIKey: QBKFKKGORMOFFU-MDWZMJQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of HER1 autophosphorylation.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.27, ALogP 2.89, HBA 4, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): NC(=O)CN[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIKey: MWKJCJFYJWIFLL-JOCHJYFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 510.48, ALogP 5.52, HBA 3, HBD 2, PSA 64.35, QED 0.35
Compound (SMILES): CCCCCCOc1nccnc1OC1CN2CCC1C2
InChIKey: VGZCKWSRGATAFA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective dose against affinity towards human muscarinic M1 receptor
Measurement: ED50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 291.4, ALogP 2.52, HBA 5, HBD 0, PSA 47.48, QED 0.69
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2cccnc2)n(C)c1=O
InChIKey: YKVBFMDDXCMYHI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 350.37, ALogP 2.91, HBA 6, HBD 0, PSA 70.42, QED 0.68
Compound (SMILES): Cn1ccc2cc(NC(=O)Nc3ccnc4ccccc34)ccc21
InChIKey: CXPCUCVPNUMSMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 316.36, ALogP 4.37, HBA 3, HBD 2, PSA 58.95, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)cc1
InChIKey: ZALNJTCOAIAQFA-RIYZIHGNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of HER1 autophosphorylation.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 279.3, ALogP 3.2, HBA 4, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): CCCCCCSc1nccnc1OC1CN2CCC1C2
InChIKey: CBUABSHDAKLYKZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity towards human M1 receptor expressed in CHO cells using [3H]QNB as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 307.46, ALogP 3.23, HBA 5, HBD 0, PSA 38.25, QED 0.54
Compound (SMILES): Cc1cc(/C=C/c2ccccc2)cc(C)c1O
InChIKey: PAHKYLUYTGBFNW-CMDGGOBGSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of wild type TTR amyloidogenesis assessed as inhibition of fibril formation after 72 hrs at pH 4.4 by spectrophotometry relative to untreated control
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 224.3, ALogP 4.18, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): CO/C1=C\C(C)=C\[C@@H](C)C(=O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)O)OC1=O
InChIKey: KVGSCPQRSTYYNA-HOFZHQQKSA-N
Target: V-type proton ATPase subunit S1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15904
Assay: Inhibition of V-ATPase-driven proton transport in membrane vesicles derived from bovine chromaffin granules (bCG).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.61, ALogP 3.86, HBA 7, HBD 2, PSA 119.36, QED 0.54
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=C/N(C)C)c1
InChIKey: JHYUQAGPICBQOR-UFWORHAWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 318.81, ALogP 2.75, HBA 5, HBD 2, PSA 93.42, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)c(OC)c1
InChIKey: CSHGVUBBAZPQSJ-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 340.34, ALogP 2.66, HBA 6, HBD 3, PSA 111.81, QED 0.44
Compound (SMILES): CN1CCc2cc(NC(=O)Nc3ccnc4ccccc34)ccc21
InChIKey: WMXWAVIGWYRTFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 318.38, ALogP 3.87, HBA 3, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): NC(COCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: QIPWNEBFOZSRLS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of substance P binding to Tachykinin receptor 1 in Chinese hamster ovary cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 317.43, ALogP 4.36, HBA 2, HBD 1, PSA 35.25, QED 0.7
Compound (SMILES): CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: PGNKBEARDDELNB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 199.3, ALogP 0.7, HBA 2, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): COC(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)C/C(C)=C/C=C/[C@@H]1OC
InChIKey: ITSKLXWMGLTEBT-VRQQIVQTSA-N
Target: V-type proton ATPase subunit S1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15904
Assay: Inhibition of V-ATPase-driven proton transport in membrane vesicles derived from bovine chromaffin granules (bCG).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.64, ALogP 3.94, HBA 8, HBD 1, PSA 108.36, QED 0.54
Compound (SMILES): CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)O)OC1=O
InChIKey: IJPJCRAUPZATAY-MQMGXAQVSA-N
Target: V-type proton ATPase subunit S1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15904
Assay: Inhibition of V-ATPase-driven proton transport in membrane vesicles derived from bovine chromaffin granules (bCG).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.63, ALogP 3.65, HBA 7, HBD 3, PSA 122.52, QED 0.48
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCC(O)CC1)CCCC3)C(=O)N2
InChIKey: VJMLVRWRSSMUGF-QJOMJCCJSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibitory activity against Yes tyrosine kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.66, ALogP 3.57, HBA 5, HBD 3, PSA 102.5, QED 0.51
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NC1CCCCC1
InChIKey: XMFXBOGXTNAKKW-XYOKQWHBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of HER1 autophosphorylation.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 286.33, ALogP 2.45, HBA 4, HBD 3, PSA 93.35, QED 0.45
Compound (SMILES): Cc1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)cc(Cl)n1
InChIKey: VSPVBJSAOGVXFP-STSTVOBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 692.32, ALogP 3.35, HBA 9, HBD 3, PSA 141.17, QED 0.3
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCC(O)CC1)CCCC3)C(=O)N2
InChIKey: SKMKVAWCYDFONZ-JWGURIENSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibitory activity against Yes tyrosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 498.65, ALogP 2.68, HBA 5, HBD 4, PSA 114.53, QED 0.44
Compound (SMILES): CCCCCCOc1nccnc1O[C@@H]1CN2CCC1C2
InChIKey: VGZCKWSRGATAFA-ARLHGKGLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity towards human M1 receptor expressed in CHO cells using [3H]QNB as radioligand
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 291.4, ALogP 2.52, HBA 5, HBD 0, PSA 47.48, QED 0.69
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: IZNDRNBAQQZJSB-MHWRWJLKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of HER1 autophosphorylation.
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 380.4, ALogP 2.3, HBA 6, HBD 3, PSA 119.65, QED 0.29
Compound (SMILES): CCS(=O)(=O)O.CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C)C)c1
InChIKey: QGNBJEIIRNXJON-ANVLNOONSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 319.8, ALogP 3.08, HBA 6, HBD 2, PSA 105.78, QED 0.67
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C)CC1)CCCC3)C(=O)N2
InChIKey: DHSWXTYFLRUXKS-XLNRJJMWSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibitory activity against Yes tyrosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 497.67, ALogP 2.47, HBA 5, HBD 3, PSA 97.54, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C#N)c(O)nc2-c2ccc(N(C)C)cc2)cc1
InChIKey: ZTQCPIWXDZFSQD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.4, ALogP 4.07, HBA 5, HBD 1, PSA 69.38, QED 0.77
Compound (SMILES): COC1CC(C)CC(C)[C@@H](O)[C@@H](C)CC(C)CCCC(OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(OC)C[C@@H](C(=O)Oc3ccccc3)[C@H](C)[C@@H](C(C)C)O2)OC1=O
InChIKey: AEVFOOWYAKOVOR-YEWMLHHJSA-N
Target: V-type proton ATPase subunit S1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15904
Assay: Inhibition of V-ATPase-driven proton transport in membrane vesicles derived from bovine chromaffin granules (bCG).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 749.04, ALogP 7.47, HBA 10, HBD 2, PSA 129.98, QED 0.18
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: NUFNKYNBZYIQDG-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  5280 nM (pChEMBL 5.2769999504089355)
Descriptors: MW 378.44, ALogP 3.42, HBA 7, HBD 2, PSA 124.2, QED 0.5
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CCO)CC1)CCCC3)C(=O)N2
InChIKey: PUWQBZYOEYJCIO-CLCOLTQESA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibitory activity against Yes tyrosine kinase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 526.7, ALogP 2.72, HBA 6, HBD 3, PSA 105.74, QED 0.43
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(N)=O)CCCC3)C(=O)N2
InChIKey: YAAKXNXVUNFSPT-ATVHPVEESA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibitory activity against Yes tyrosine kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.53, ALogP 2.6, HBA 4, HBD 3, PSA 122.12, QED 0.61
Compound (SMILES): C[N+](C)(C)c1cccc(O)c1O.[I-]
InChIKey: VBNGZCSBLWNUBP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent creatine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28570
Assay: Inhibition constant of high-affinity choline uptake
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 168.22, ALogP 1.29, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CCO)CC1)CCCC3)C(=O)N2
InChIKey: WWSWQMMEPXHAON-NKFKGCMQSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibitory activity against Yes tyrosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 527.69, ALogP 1.84, HBA 6, HBD 4, PSA 117.77, QED 0.37
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCOCC1)CCCC3)C(=O)N2
InChIKey: UQIPWVWRJALLFY-PGMHBOJBSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibitory activity against Yes tyrosine kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 484.62, ALogP 2.56, HBA 5, HBD 3, PSA 103.53, QED 0.52
Compound (SMILES): Cc1cc(/C=C/c2cccc(C(=O)O)c2)cc(C)c1O
InChIKey: XGFCFXZNDOSLIL-VOTSOKGWSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of wild type TTR amyloidogenesis assessed as inhibition of fibril formation after 72 hrs at pH 4.4 by spectrophotometry relative to untreated control
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 268.31, ALogP 3.88, HBA 2, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2ccccc2)n(C)c1=O
InChIKey: VDDATJOZLCYXHB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 349.39, ALogP 3.51, HBA 5, HBD 0, PSA 57.53, QED 0.68
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2ccc(N(C)C)cc2)n(C)c1=O
InChIKey: VWGBBXVMMXEXDG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 392.46, ALogP 3.58, HBA 6, HBD 0, PSA 60.77, QED 0.62
Compound (SMILES): Cc1cc(/C=C/C(=O)c2ccc(F)cc2)cc(C)c1O
InChIKey: RGSIGQQHMBKCKZ-FPYGCLRLSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 270.3, ALogP 4.04, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: JUUBFXIMFOJFOF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 293.71, ALogP 2.43, HBA 6, HBD 2, PSA 120.96, QED 0.66
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c([N+]#N)c1.F[B-](F)(F)F
InChIKey: XGTKBAOJQKDSQR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 275.72, ALogP 3.01, HBA 5, HBD 2, PSA 105.97, QED 0.82
Compound (SMILES): CO/C1=C\C(C)=C\[C@@H](C)C(=O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](C(=O)Oc3ccccc3)[C@H](C)[C@@H](C(C)C)O2)OC1=O
InChIKey: RFXMOIFJLBWXSU-SXDGAXRHSA-N
Target: V-type proton ATPase subunit S1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15904
Assay: Inhibition of V-ATPase-driven proton transport in membrane vesicles derived from bovine chromaffin granules (bCG)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 724.93, ALogP 6.76, HBA 10, HBD 2, PSA 137.82, QED 0.21
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1CCC(c2cc3c(Cl)cccc3s2)CC1
InChIKey: FUQRJICYKKZXOM-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin [5-HT] reuptake site labeled with [3H]paroxetine as radioligand
Measurement: Ki = 15.63 nM (pChEMBL 7.809999942779541)
Descriptors: MW 441, ALogP 5.66, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=[N+]=[N-])c1
InChIKey: CTABHCUZJBWUKN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 289.73, ALogP 3.47, HBA 5, HBD 2, PSA 126.58, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C
InChIKey: NLAVVHBUSPGVFG-GQAKXHIGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DTLET binding torat brain membrane Opioid receptor delta 1
Measurement: Ki = 4.68 nM (pChEMBL 8.329999923706055)
Descriptors: MW 798.98, ALogP 1.71, HBA 10, HBD 8, PSA 247.51, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C
InChIKey: ZBOYMJCDHOSRHS-GUVNKXFDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DTLET binding torat brain membrane Opioid receptor delta 1
Measurement: Ki = 6.35 nM (pChEMBL 8.199999809265137)
Descriptors: MW 742.87, ALogP -0.11, HBA 10, HBD 9, PSA 258.51, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: KYHOXCUFGLJBMQ-FDQXRINNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DTLET binding torat brain membrane Opioid receptor delta 1
Measurement: Ki = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 756.9, ALogP 0.28, HBA 10, HBD 9, PSA 258.51, QED 0.09
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C)CC1)CCCC3)C(=O)N2
InChIKey: CFIIVSLTMJHIQA-NKFKGCMQSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibitory activity against Yes tyrosine kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 496.68, ALogP 3.36, HBA 5, HBD 2, PSA 85.51, QED 0.57
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1c2ccccc2CC[C@H]1N1CCCC1
InChIKey: RDOAFKQFVDDSKQ-FYYLOGMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 417.38, ALogP 5.15, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): Cc1cc(C)cc(Cc2cnc(N)nc2N)c1
InChIKey: RJRSBERDOBVYQI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 228.3, ALogP 1.85, HBA 4, HBD 2, PSA 77.82, QED 0.82
Compound (SMILES): CCCN(CCC)CCc1ccc(O)c(O)c1-c1ccc(O)cc1
InChIKey: NTNWFRQRDDNMJY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Compound was tested for inhibition of [3H]spiroperidol binding against Dopamine receptor D2
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 329.44, ALogP 4.13, HBA 4, HBD 3, PSA 63.93, QED 0.64
Compound (SMILES): Oc1cccc(C2CCc3cc(O)ccc3N2Cc2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: VPHDBSKPCLXHJV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for estrogen receptor beta
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 458.6, ALogP 5.66, HBA 5, HBD 2, PSA 56.17, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)CCC(c1ccccc1)N2Cc1ccc(OCCN2CCCCC2)cc1
InChIKey: OQJYJENHHOZHPV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for estrogen receptor beta
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.6, ALogP 5.95, HBA 4, HBD 1, PSA 35.94, QED 0.49
Compound (SMILES): CCCOc1cc(Cc2cnc(N)nc2N)cc(OCCC)c1
InChIKey: ODEZQIXKNAKLRA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 316.41, ALogP 2.81, HBA 6, HBD 2, PSA 96.28, QED 0.78
Compound (SMILES): CN(C)c1ccc(C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: PGBCLSYOJJBRSJ-ROUUACIJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Compound was tested for its inhibitory activity against 92 kD gelatinase (MMP-9)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 414.53, ALogP 0.99, HBA 5, HBD 4, PSA 104.53, QED 0.46
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1ccoc1
InChIKey: WNEHIZSMNIMSHR-KBPBESRZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Compound was tested for its inhibitory activity against 92 kD gelatinase (MMP-9)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 361.42, ALogP 0.52, HBA 5, HBD 4, PSA 114.43, QED 0.51
Compound (SMILES): NCC1c2cc(O)ccc2-c2c1ccc(O)c2O
InChIKey: KQVZVMZWAHAQGC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Compound was tested for inhibition of [3H]spiroperidol binding against Dopamine receptor D2
Measurement: Ki = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 243.26, ALogP 1.87, HBA 4, HBD 4, PSA 86.71, QED 0.58
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)N1c2ccc(O)cc2CCC1c1cccc(O)c1
InChIKey: DSPKFOXJJPPMJT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for estrogen receptor beta
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 472.59, ALogP 5.3, HBA 5, HBD 2, PSA 73.24, QED 0.51
Compound (SMILES): Oc1ccc(C2CCc3cc(O)ccc3N2)cc1
InChIKey: SDOVQLQJVRIWQB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for estrogen receptor beta
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 241.29, ALogP 3.2, HBA 3, HBD 3, PSA 52.49, QED 0.67
Compound (SMILES): O=C(CCCN1CCC(O)CC1)c1ccc(F)cc1
InChIKey: OJTNFBDLVWOHKM-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin acetylation preincubated for 10 mins followed by substrate addition and measured for 2 to 5 mins using acetyl-CoA as substrate in presence of kanamycin by UV-Vis spectroscopy analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 265.33, ALogP 2.25, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: DOMQMNWQZKXZCU-GUVNKXFDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DTLET binding torat brain membrane Opioid receptor delta 1
Measurement: Ki = 6.14 nM (pChEMBL 8.210000038146973)
Descriptors: MW 742.87, ALogP -0.11, HBA 10, HBD 9, PSA 258.51, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: KYHOXCUFGLJBMQ-ATVRVZFISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DTLET binding torat brain membrane Opioid receptor delta 1
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 756.9, ALogP 0.28, HBA 10, HBD 9, PSA 258.51, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C
InChIKey: NIANGYNZCVNZKY-ATVRVZFISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DTLET binding torat brain membrane Opioid receptor delta 1
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 756.9, ALogP 0.28, HBA 10, HBD 9, PSA 258.51, QED 0.09
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: MCMMCRYPQBNCPH-SGKWCMOWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DTLET binding torat brain membrane Opioid receptor delta 1
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 645.8, ALogP 1.11, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): O=C(O)Cn1nc2c(cc1=O)CCc1ccccc1-2
InChIKey: IMFDUVUCMBFABY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Evaluated for inhibition of Aldose reductase 2
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.26, ALogP 1.09, HBA 4, HBD 1, PSA 72.19, QED 0.87
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1O
InChIKey: GDSADCTVCUIMDE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 246.27, ALogP 0.95, HBA 6, HBD 3, PSA 107.28, QED 0.74
Compound (SMILES): Cc1cccc(C)c1NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: FDFVLFGLUAPMGB-RIYZIHGNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of HER1 autophosphorylation.
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 308.34, ALogP 3.26, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCN(c2ccccc2)CC1
InChIKey: LKHXJJMDMFKAPD-FOWTUZBSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of HER1 autophosphorylation.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 349.39, ALogP 2.35, HBA 5, HBD 2, PSA 87.8, QED 0.5
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1ccsc1
InChIKey: INYTUGGDZCKECJ-KBPBESRZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Compound was tested for its inhibitory activity against 92 kD gelatinase (MMP-9)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 377.49, ALogP 0.99, HBA 5, HBD 4, PSA 101.29, QED 0.52
Compound (SMILES): Nc1ncc(Cc2ccc(O)cc2)c(N)n1
InChIKey: CEFCYXFPPQNRCK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 216.24, ALogP 0.94, HBA 5, HBD 3, PSA 98.05, QED 0.69
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1n1ccnc1
InChIKey: MRFBVQCSZMKBFY-UBFIAYEVSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of ATRA-induced CYP26 in human T47D cells assessed as ATRA metabolism using [11.12-3H]-ATRA
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 366.51, ALogP 5.65, HBA 3, HBD 1, PSA 55.12, QED 0.52
Compound (SMILES): C[C@H]1CN(CCCC(=O)c2ccc(F)cc2)CCC1(O)c1ccccc1
InChIKey: JKXPWDUACRNDOH-LBOXEOMUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory concentration against rat striatal dopamine (D1) sensitive adenylate cyclase activity
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 355.45, ALogP 4.02, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CCCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1
InChIKey: CHPPBLRQTGLSBZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 302.38, ALogP 2.42, HBA 6, HBD 2, PSA 96.28, QED 0.82
Compound (SMILES): O=C(O)Cn1nc2c(c(Cc3nc4cc(C(F)(F)F)ccc4s3)c1=O)CCc1ccccc1-2
InChIKey: WDSIURMLIZMUHJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibitory activity of compound against modified enzyme form of S-glutathionyl Aldose reductase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 471.46, ALogP 4.31, HBA 6, HBD 1, PSA 85.08, QED 0.48
Compound (SMILES): Oc1cccc2cnccc12
InChIKey: CSNXUYRHPXGSJD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 145.16, ALogP 1.94, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1
InChIKey: NYWXRUJDDNLNKN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 288.35, ALogP 2.03, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): c1cnc(O[C@@H]2CN3CCC2C3)cn1
InChIKey: NGTMUEJIOWVWCR-YGPZHTELSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity towards human M1 receptor expressed in CHO cells using [3H]QNB as radioligand
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 191.23, ALogP 0.56, HBA 4, HBD 0, PSA 38.25, QED 0.68
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCc2ccccc21
InChIKey: MYKCTDWWIWGLHW-NTEUORMPSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 306.32, ALogP 2.59, HBA 4, HBD 2, PSA 84.56, QED 0.51
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1
InChIKey: TUCIOBMMDDOEMM-RIYZIHGNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor (EGFR)
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.31, ALogP 2.32, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): CCCN(C)/N=N/c1cc(-c2c(N)nc(N)nc2CC)ccc1Cl.CS(=O)(=O)O
InChIKey: FPWPWCMGMXJOFM-PGCQSHBKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 347.85, ALogP 3.86, HBA 6, HBD 2, PSA 105.78, QED 0.61
Compound (SMILES): CCCN(C)/N=N/c1cc(-c2c(N)nc(N)nc2CC)ccc1Cl
InChIKey: RRWJNQNCAHFPKE-GHVJWSGMSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 347.85, ALogP 3.86, HBA 6, HBD 2, PSA 105.78, QED 0.61
Compound (SMILES): CCCCCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: KORHZHYZBJNYPV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.51, ALogP 3.99, HBA 7, HBD 2, PSA 105.51, QED 0.53
Compound (SMILES): C=C(C)c1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: KRRCOZZNVSJYJA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 300.36, ALogP 2.28, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1SC
InChIKey: HRZQMMXCASMDBP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 306.39, ALogP 1.97, HBA 7, HBD 2, PSA 96.28, QED 0.82
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)C(F)(F)F
InChIKey: NWSWANFQYXALDR-UWVGGRQHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Compound was tested for its inhibitory activity against 92 kD gelatinase (MMP-9)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.36, ALogP 0.18, HBA 4, HBD 4, PSA 101.29, QED 0.52