lovingscience/chembl-v37-raw-activities huggingface dataset:
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 688.73, ALogP 2.84, HBA 7, HBD 6, PSA 219.51, QED 0.09
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: Binding affinity for purified Human neutrophil elastase was determined in vitro.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Antagonist activity against kappa-opioid receptor in guinea pig ileum in the presence of ethylketazocine
Measurement: IC50 = 990 nM (pChEMBL 6)
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 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: In vitro inhibition of NMDA responses at NR1A/2C receptor expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: 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 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: 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 = 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-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.4, ALogP 3.48, HBA 7, HBD 0, PSA 83.04, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: NXGZZULJXIPNGC-BZSNNMDCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 485.5, ALogP 3.06, HBA 5, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2cc(O)cc(O)c12
InChIKey: NHPGJRDBKLHEAL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of Chinese hamster ovary membrane
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
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 VLA-4 binding in Jurkat cells in the presence of Mg2+
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of Chinese hamster ovary membrane
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 499.53, ALogP 2.71, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): O=C1CNC(=O)N1CCCCN1CCC(Cc2ccccc2)CC1
InChIKey: ZDMHENDRWIZCTI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: In vitro inhibition of NMDA responses at NR1A/2C receptor expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.44, ALogP 2.27, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccccc1
InChIKey: QBKFKKGORMOFFU-MDWZMJQESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibition of ERBB2 receptor kinase autophosphorylation.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 265.27, ALogP 2.89, HBA 4, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): CCCCCCOc1nccnc1OC1CN2CCC1C2
InChIKey: VGZCKWSRGATAFA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 291.4, ALogP 2.52, HBA 5, HBD 0, PSA 47.48, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)cc1
InChIKey: ZALNJTCOAIAQFA-RIYZIHGNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibition of ERBB2 receptor kinase autophosphorylation.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 3.2, HBA 4, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=C/N(C)C)c1
InChIKey: JHYUQAGPICBQOR-UFWORHAWSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.81, ALogP 2.75, HBA 5, HBD 2, PSA 93.42, QED 0.67
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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 199.3, ALogP 0.7, HBA 2, HBD 0, PSA 26.79, QED 0.65
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against Lck tyrosine kinase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibition of ERBB2 receptor kinase autophosphorylation.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 286.33, ALogP 2.45, HBA 4, HBD 3, PSA 93.35, QED 0.45
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against Lck tyrosine kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 498.65, ALogP 2.68, HBA 5, HBD 4, PSA 114.53, QED 0.44
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against Lck tyrosine kinase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 497.67, ALogP 2.47, HBA 5, HBD 3, PSA 97.54, QED 0.51
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: NUFNKYNBZYIQDG-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against Lck tyrosine kinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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 Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against Fyn tyrosine kinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition constant of high-affinity 5-HT uptake
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against Lck tyrosine kinase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against Lck tyrosine kinase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 484.62, ALogP 2.56, HBA 5, HBD 3, PSA 103.53, QED 0.52
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: JUUBFXIMFOJFOF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 275.72, ALogP 3.01, HBA 5, HBD 2, PSA 105.97, QED 0.82
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=[N+]=[N-])c1
InChIKey: CTABHCUZJBWUKN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 289.73, ALogP 3.47, HBA 5, HBD 2, PSA 126.58, QED 0.51
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against Lck tyrosine kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 496.68, ALogP 3.36, HBA 5, HBD 2, PSA 85.51, QED 0.57
Compound (SMILES): Cc1cc(C)cc(Cc2cnc(N)nc2N)c1
InChIKey: RJRSBERDOBVYQI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 228.3, ALogP 1.85, HBA 4, HBD 2, PSA 77.82, QED 0.82
Compound (SMILES): CCCOc1cc(Cc2cnc(N)nc2N)cc(OCCC)c1
InChIKey: ODEZQIXKNAKLRA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 316.41, ALogP 2.81, HBA 6, HBD 2, PSA 96.28, QED 0.78
Compound (SMILES): Cc1cccc(C)c1NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: FDFVLFGLUAPMGB-RIYZIHGNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibition of ERBB2 receptor kinase autophosphorylation.
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibition of ERBB2 receptor kinase autophosphorylation.
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 349.39, ALogP 2.35, HBA 5, HBD 2, PSA 87.8, QED 0.5
Compound (SMILES): Nc1ncc(Cc2ccc(O)cc2)c(N)n1
InChIKey: CEFCYXFPPQNRCK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 67608.3 nM (pChEMBL 4.170000076293945)
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 cell microsome assessed as ATRA metabolism using [11.12-3H]-ATRA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 366.51, ALogP 5.65, HBA 3, HBD 1, PSA 55.12, QED 0.52
Compound (SMILES): CCCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1
InChIKey: CHPPBLRQTGLSBZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 302.38, ALogP 2.42, HBA 6, HBD 2, PSA 96.28, QED 0.82
Compound (SMILES): Oc1cccc2cnccc12
InChIKey: CSNXUYRHPXGSJD-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 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), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 72443.6 nM (pChEMBL 4.139999866485596)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 2.32, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): CCCCCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: KORHZHYZBJNYPV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 16982.44 nM (pChEMBL 4.769999980926514)
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), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 67608.3 nM (pChEMBL 4.170000076293945)
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), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 51286.14 nM (pChEMBL 4.289999961853027)
Descriptors: MW 306.39, ALogP 1.97, HBA 7, HBD 2, PSA 96.28, QED 0.82
Compound (SMILES): COc1cccc2sc(C3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)CC3)cc12
InChIKey: SYWVBRYJGFTBHV-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HT reuptake site
Measurement: Ki = 51.16 nM (pChEMBL 7.289999961853027)
Descriptors: MW 450.6, ALogP 5.32, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): CCC/C(=C1/N=C(c2ccc(Cl)cc2Cl)OC1=O)N1CC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: UQCBETKZZMKPMY-XCAPMEMOSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human methionyl-tRNA synthetase (fMetRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 545.42, ALogP 3.3, HBA 7, HBD 3, PSA 134.32, QED 0.33
Compound (SMILES): CC/C(=C1/N=C(c2ccc(Cl)cc2Cl)OC1=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: PNPVAJCOFSBWBY-XCAPMEMOSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human methionyl-tRNA synthetase (fMetRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 545.42, ALogP 3.3, HBA 7, HBD 3, PSA 134.32, QED 0.34
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1CCC(c2cc3ccc(F)cc3s2)CC1
InChIKey: YXCWXVXALVIDQG-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HT reuptake site
Measurement: Ki = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.54, ALogP 5.14, HBA 4, HBD 2, PSA 48.49, QED 0.45
Compound (SMILES): CCCn1c(=O)c2nc(C3CC3)[nH]c2n(CCC)c1=O
InChIKey: MQNGKZXCIMDJDW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 276.34, ALogP 1.58, HBA 5, HBD 1, PSA 72.68, QED 0.9
Compound (SMILES): CCC/C(=C1/N=C(c2ccc(Br)cc2)OC1=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YKFJRHPAYFCCSS-WMKNKADMSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human methionyl-tRNA synthetase (fMetRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 569.46, ALogP 3.15, HBA 7, HBD 3, PSA 134.32, QED 0.31
Compound (SMILES): C/C(=C1/N=C(c2ccc(Br)cc2)OC1=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ACKYJUCEEPBWJV-MSWATVTMSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human methionyl-tRNA synthetase (fMetRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.4, ALogP 2.37, HBA 7, HBD 3, PSA 134.32, QED 0.36
Compound (SMILES): CCC/C(=C1/N=C(c2ccc(Br)cc2)OC1=O)N1CC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RHJZRYHUIOAIPC-XCAPMEMOSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human methionyl-tRNA synthetase (fMetRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 555.43, ALogP 2.76, HBA 7, HBD 3, PSA 134.32, QED 0.32
Compound (SMILES): C/C(=C1/N=C(c2ccc(Cl)cc2Cl)OC1=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HPSQELPNVYWIJX-CMBLOLPWSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human methionyl-tRNA synthetase (fMetRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.4, ALogP 2.91, HBA 7, HBD 3, PSA 134.32, QED 0.37
Compound (SMILES): O=C(CCCN1CCC(c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: GOPOBAVSYNADGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 325.43, ALogP 4.67, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccc(O)c(O)c1
InChIKey: CANOJKGQDCJDOX-VZUCSPMQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of HER1 autophosphorylation.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 297.27, ALogP 2.3, HBA 6, HBD 4, PSA 121.78, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: QQEKQSBIEKQXQS-PSCZMIBCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [35S]-labeled SH2-GST Src binding to phospho-PDGF receptor intracellular domain
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 803.71, ALogP -1.13, HBA 11, HBD 11, PSA 361.46, QED 0.05
Compound (SMILES): CCCn1c(=O)c2nc(C34CC5CC(CC(C5)C3)C4)[nH]c2n(CCC)c1=O
InChIKey: WCTROWWKIKVJMP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity to rat adenosine A3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.5, ALogP 3.17, HBA 5, HBD 1, PSA 72.68, QED 0.88
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1Cl
InChIKey: NJPHTBIXEKQNKZ-YRNVUSSQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibition of ERBB2 receptor kinase autophosphorylation.
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 314.73, ALogP 3.3, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1CC
InChIKey: FWGBYLOVKFIONM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from rat liver
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 284.41, ALogP 2.92, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCc1ccccc1
InChIKey: GWCNJMUSWLTSCW-SFQUDFHCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of HER1 autophosphorylation.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.39, ALogP 3.14, HBA 4, HBD 3, PSA 93.35, QED 0.31
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCc1ccccc1
InChIKey: ZZQHNBGRWRQWFI-XNTDXEJSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of HER1 autophosphorylation.
Measurement: IC50 < 625 nM (pChEMBL 6.203999996185303)
Descriptors: MW 308.34, ALogP 2.36, HBA 4, HBD 3, PSA 93.35, QED 0.45
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@H]3[C@H](/C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: FMPNFDSPHNUFOS-LYTIHPTOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarine receptor (hM3) cloned in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1OCc1ccccc1
InChIKey: XARRNBRDTOCYPU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 629.8 nM (pChEMBL 6.199999809265137)
Descriptors: MW 336.4, ALogP 2.82, HBA 6, HBD 2, PSA 96.28, QED 0.72
Compound (SMILES): N#CC(C#N)=C1C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIKey: ZMYPWDDPVIUWHA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant GST-tagged nsp15 endonuclease activity using 5'-6-FAM-AArUAA-lowa Black FQ-3' as substrate assessed as cleavage of substrate measured every 2 min for 1 hrs by FRET-based Nsp15 EndoU assay
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 240.18, ALogP 1.35, HBA 5, HBD 1, PSA 119.82, QED 0.34
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3[C@@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@H]12
InChIKey: FMPNFDSPHNUFOS-HAHRSARXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarine receptor (hM3) cloned in CHO cells
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@H]3[C@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: FMPNFDSPHNUFOS-YOASDKSVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarine receptor (hM3) cloned in CHO cells
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3[C@@H](/C=C\[C@H]3CCC[C@H](C)N3C)[C@H]12
InChIKey: FMPNFDSPHNUFOS-YOUYAXGRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarine receptor (hM3) cloned in CHO cells
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COc1ccc(-c2c3n(c4c(=O)oc5cc(O)c(OC)cc5c24)CCc2c-3cc(OC)c(OC)c2OC)cc1O
InChIKey: NKDLSUHQYRACEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: The compound was tested in vitro for inhibition of HIV-1 replication
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 545.54, ALogP 5.09, HBA 10, HBD 2, PSA 121.75, QED 0.28
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: POCZBHBFCIWCCV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: The compound was tested in vitro for inhibition of HIV-1 replication
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 499.48, ALogP 5.16, HBA 9, HBD 3, PSA 123, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1csc([C@H](CC(C)C)NC(=O)OCc2ccccc2)n1
InChIKey: FNMSKYFYFLZDOO-DQEYMECFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: The apparent binding affinity against cathepsin S.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 609.75, ALogP 5.26, HBA 8, HBD 4, PSA 147.75, QED 0.19
Compound (SMILES): Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1
InChIKey: NTVMHTFWSNGDLC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 994 nM (pChEMBL 6)
Descriptors: MW 306.37, ALogP 2.81, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3[C@@H](C#C[C@H]3CCC[C@H](C)N3C)[C@H]12
InChIKey: RQPHVQRRFIQPNU-PBEPXJRFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarine receptor (hM3) cloned in CHO cells
Measurement: Ki = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 343.51, ALogP 3.87, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC
InChIKey: ZQBULZYTDGUSSK-KRWDZBQOSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Binding affinity to GST-tagged PKCepsilon expressed in Escherichia coli BL21(DE3) by fluorescence quenching
Measurement: EC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 344.49, ALogP 4.15, HBA 5, HBD 1, PSA 72.83, QED 0.34
Compound (SMILES): CS(=O)(=O)Oc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: LMWNROFCHOPQFZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 294.34, ALogP 0.57, HBA 7, HBD 2, PSA 121.19, QED 0.79
Compound (SMILES): Nc1ncc(Cc2ccc(-c3ccccc3)cc2)c(N)n1
InChIKey: UVFCOEHLSTZCHI-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 276.34, ALogP 2.9, HBA 4, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: FMPNFDSPHNUFOS-IKYUPOPPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarine receptor (hM3) cloned in CHO cells
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1
InChIKey: AKMNUCBQGHFICM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 319.32, ALogP 3.72, HBA 5, HBD 2, PSA 92.94, QED 0.59
Compound (SMILES): CCC/C(=C1/N=C(c2ccc(Cl)cc2Cl)OC1=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YRTIMVMQGFBGMB-WMKNKADMSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human methionyl-tRNA synthetase (fMetRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 559.45, ALogP 3.69, HBA 7, HBD 3, PSA 134.32, QED 0.32
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@H]3[C@H](C#C[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: RQPHVQRRFIQPNU-VOVZHTNUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarine receptor (hM3) cloned in CHO cells
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.51, ALogP 3.87, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OS(C)(=O)=O
InChIKey: AAMMQVFLCXMBIO-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 324.36, ALogP 0.58, HBA 8, HBD 2, PSA 130.42, QED 0.76
Compound (SMILES): N#CC(C#N)=C1C(=O)Nc2cc(O)c(O)cc21
InChIKey: VDKNKEFDJLIAPS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 227.18, ALogP 0.85, HBA 5, HBD 3, PSA 117.14, QED 0.26
Compound (SMILES): CS(=O)(=O)Oc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: FKTRXRCVRZPVFR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 294.34, ALogP 0.57, HBA 7, HBD 2, PSA 121.19, QED 0.79
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4c(OC)c(OC)c(OC)cc4c23)cc1O
InChIKey: WIDPXKJPGQIMKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: The compound was tested in vitro for inhibition of HIV-1 replication
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 543.53, ALogP 5.47, HBA 10, HBD 2, PSA 121.23, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(C(=O)O)cc1NC(=N)N
InChIKey: UDQJOWCVSMIZJP-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory effect on N9 Influenza A neuraminidase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP 0.65, HBA 3, HBD 5, PSA 128.3, QED 0.39
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](C#C[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: RQPHVQRRFIQPNU-DEPSAMCGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarine receptor (hM3) cloned in CHO cells
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 343.51, ALogP 3.87, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): Nc1ncc(Cc2ccc3c(c2)OCO3)c(N)n1
InChIKey: YBIRDHJXPIORJB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 244.25, ALogP 0.96, HBA 6, HBD 2, PSA 96.28, QED 0.82
Compound (SMILES): COc1ccc(-c2c3n(c4c(=O)oc5cc(OS(=O)(=O)[O-])c(OC)cc5c24)CCc2cc(OC)c(OC)cc2-3)cc1O.[Na+]
InChIKey: RTTUGKXUMRZYFZ-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: The compound was tested in vitro for inhibition of HIV-1 replication
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 595.58, ALogP 4.56, HBA 11, HBD 2, PSA 155.89, QED 0.2
Compound (SMILES): COc1ccc(-c2c3n(c4c(=O)oc5cc(OS(=O)(=O)[O-])c(OC)cc5c24)C(O)Cc2c-3cc(OC)c(OC)c2OC)cc1O.[Na+]
InChIKey: VRNXXVRIQOAXDI-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: The compound was tested in vitro for inhibition of HIV-1 replication
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 641.61, ALogP 4.06, HBA 13, HBD 3, PSA 185.35, QED 0.16
Compound (SMILES): N#CC(C#N)=C(N)/C(C#N)=C/c1ccc2[nH]ccc2c1
InChIKey: CMMDWEJTQUTCKG-WUXMJOGZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.27, ALogP 2.33, HBA 4, HBD 2, PSA 113.18, QED 0.64
Compound (SMILES): N#CC(C#N)=Cc1cccnc1
InChIKey: JMPHHFYSCUHMAL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 155.16, ALogP 1.51, HBA 3, HBD 0, PSA 60.47, QED 0.58
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1OS(C)(=O)=O
InChIKey: WKFJKDHKBGEBJS-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 324.36, ALogP 0.58, HBA 8, HBD 2, PSA 130.42, QED 0.76
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCN1/C=C1\N=C(c2ccc(Cl)cc2Cl)OC1=O
InChIKey: DEGVHTQFXXXPCN-NLLZAZKPSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human methionyl-tRNA synthetase (fMetRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.34, ALogP 2.13, HBA 7, HBD 3, PSA 134.32, QED 0.39
Compound (SMILES): CCCCCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIKey: BCTIZROECMPNBY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 358.49, ALogP 3.98, HBA 6, HBD 2, PSA 96.28, QED 0.59
Compound (SMILES): Oc1cccc2c1CC[C@@H]1NCCC[C@@H]21
InChIKey: RWDHALOKAOEZPC-JQWIXIFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 203.28, ALogP 2.17, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): Oc1ccc2c(c1)C1CCCNC1CC2
InChIKey: IETCXPRUYLQUEH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 203.28, ALogP 2.17, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCN1/C=C1\N=C(c2ccc(Br)cc2)OC1=O
InChIKey: NIZUASDYXIRVRV-ZSCLYBAYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human methionyl-tRNA synthetase (fMetRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.35, ALogP 1.59, HBA 7, HBD 3, PSA 134.32, QED 0.38
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1/C(=C1\N=C(c2ccc(Br)cc2)OC1=O)c1ccccc1
InChIKey: PDJUHGYUPWOLMA-AFRYVWSKSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human methionyl-tRNA synthetase (fMetRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 603.47, ALogP 3.5, HBA 7, HBD 3, PSA 134.32, QED 0.27
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1/C(=C1\N=C(c2ccc(Cl)cc2Cl)OC1=O)c1ccccc1
InChIKey: HKFTVJKPJYNBRB-AFRYVWSKSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human methionyl-tRNA synthetase (fMetRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 593.47, ALogP 4.05, HBA 7, HBD 3, PSA 134.32, QED 0.27
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1CCC(c2cc3ccccc3s2)CC1
InChIKey: YVOIIEQOIZEGMN-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HT reuptake site
Measurement: Ki = 16.75 nM (pChEMBL 7.78000020980835)
Descriptors: MW 406.55, ALogP 5, HBA 4, HBD 2, PSA 48.49, QED 0.47
Compound (SMILES): COc1cccc2sc(C3CCN(C[C@H](O)COc4cccc5[nH]ccc45)CC3)cc12
InChIKey: XTXWKNNMEGRBTM-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HT reuptake site
Measurement: Ki = 12.63 nM (pChEMBL 7.900000095367432)
Descriptors: MW 436.58, ALogP 5.01, HBA 5, HBD 2, PSA 57.72, QED 0.43
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C
InChIKey: PFGWGEPQIUAZME-NXSMLHPHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of human AT1 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 912.06, ALogP -2.3, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1/C=C1\N=C(c2ccc(Cl)cc2Cl)OC1=O
InChIKey: VZAJZSFYWRYCAG-IRHGGOMRSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human methionyl-tRNA synthetase (fMetRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.37, ALogP 2.52, HBA 7, HBD 3, PSA 134.32, QED 0.38
Compound (SMILES): CC/C(=C1/N=C(c2ccc(Br)cc2)OC1=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GKGJGADBSLAYAC-XCAPMEMOSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human methionyl-tRNA synthetase (fMetRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 555.43, ALogP 2.76, HBA 7, HBD 3, PSA 134.32, QED 0.34
Compound (SMILES): CC/C(=C1/N=C(c2ccc(Cl)cc2Cl)OC1=O)N1CC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: CCBBMWFRWVDOGI-WMWZOTROSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human methionyl-tRNA synthetase (fMetRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.4, ALogP 2.91, HBA 7, HBD 3, PSA 134.32, QED 0.35
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccc(F)cc1
InChIKey: ALUHXQXQTNRXQL-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor autophosphorylation
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 283.26, ALogP 3.03, HBA 4, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): CC(NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: UMGQVUWXNOJOSJ-OQLLNIDSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibition of ERBB2 receptor kinase autophosphorylation.
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(OS(=O)(=O)[O-])cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)cc1O.[Na+]
InChIKey: XFFQTURHMBFHKK-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: The compound was tested in vitro for inhibition of HIV-1 replication
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 593.57, ALogP 4.94, HBA 11, HBD 2, PSA 155.37, QED 0.19
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: HFQHGGZJZTXYKH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 293.29, ALogP 3.19, HBA 6, HBD 1, PSA 93.84, QED 0.59
Compound (SMILES): CN(CCOc1cc(Cl)ccc1Cl)CCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: TZYSFWCODVUWBW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 19.08 nM (pChEMBL 7.71999979019165)
Descriptors: MW 413.35, ALogP 4.01, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2F)CC1
InChIKey: CYDFRMLIERPUGG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 373.47, ALogP 2.66, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCCN(c2ccccc2Cl)CC1
InChIKey: YSSOQZSAWAKBHU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 403.95, ALogP 3.56, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): COc1ccccc1OCCN(C)CCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: VNNMLVMVVPXAQV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 18.22 nM (pChEMBL 7.739999771118164)
Descriptors: MW 374.48, ALogP 2.72, HBA 5, HBD 0, PSA 59.08, QED 0.66
Compound (SMILES): CC/C(=C1/N=C(c2ccc(Br)cc2)OC1=O)N1CC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LLYBVIZEUYPKKP-WMWZOTROSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human methionyl-tRNA synthetase (fMetRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.4, ALogP 2.37, HBA 7, HBD 3, PSA 134.32, QED 0.35
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: BSFVNTMWZAAILN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.44, ALogP 4.54, HBA 6, HBD 2, PSA 89.03, QED 0.5
Compound (SMILES): NCCCNC(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: VGAJUPSWPIGTMF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 348.41, ALogP 2.36, HBA 6, HBD 3, PSA 105.82, QED 0.57
Compound (SMILES): O=C(O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: VXHBPYDHFUNZCG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha.
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 292.3, ALogP 2.98, HBA 5, HBD 2, PSA 88, QED 0.77
Compound (SMILES): COC(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: VKYYLDREEKEXRF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.33, ALogP 3.07, HBA 6, HBD 1, PSA 77, QED 0.75