lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: GKWBRFGCZAYVJV-XEZIGOATSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 932.14, ALogP -0.82, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCc1cc2c(=O)n(C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: RYNHNIDEKCRWHJ-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist response against human PPAR gamma in transactivation assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 425.53, ALogP 5.36, HBA 5, HBD 1, PSA 81.67, QED 0.5
Compound (SMILES): CCOC(=O)CCCOc1ccc(OC)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: YDVFDQCYFMIIKR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against rat DHFR
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 425.49, ALogP 2.82, HBA 9, HBD 2, PSA 135.47, QED 0.39
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1
InChIKey: GUHPRPJDBZHYCJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CCCc1cc2c(oc(=O)n2C(C)C)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: CMBADTBQKXKEOM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist response against human PPAR gamma in transactivation assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 453.58, ALogP 6.41, HBA 5, HBD 1, PSA 81.67, QED 0.38
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(C#CCCC(=O)O)c1Br
InChIKey: DWQGRIVGUVJVRF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against rat DHFR
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 405.25, ALogP 2.22, HBA 6, HBD 3, PSA 124.35, QED 0.65
Compound (SMILES): COc1ccc(C#CCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: ODQMECXEXHILDP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against rat DHFR
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 391.43, ALogP 2.31, HBA 7, HBD 3, PSA 137.24, QED 0.56
Compound (SMILES): COc1ccc(OCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: XDSAURPJEDMHGD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against rat DHFR
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 397.44, ALogP 2.34, HBA 8, HBD 3, PSA 146.47, QED 0.49
Compound (SMILES): CCOC(=O)CCCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: MXQNQGPRVZDOOS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against rat DHFR
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.52, ALogP 3.21, HBA 9, HBD 2, PSA 135.47, QED 0.36
Compound (SMILES): CCCc1cc2c(oc(=O)n2CC(F)(F)F)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: AQKZTRLPJFOUNN-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist response against human PPAR gamma in transactivation assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 493.52, ALogP 6.39, HBA 5, HBD 1, PSA 81.67, QED 0.35
Compound (SMILES): COc1ccc(C#CCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: KGIGVDGEORZUCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against rat DHFR
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.49, ALogP 3.09, HBA 7, HBD 3, PSA 137.24, QED 0.39
Compound (SMILES): CCNC(=O)c1n[nH]c(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
InChIKey: HUNAOTXNHVALTN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.82, ALogP 3.57, HBA 5, HBD 4, PSA 107.47, QED 0.54
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F
InChIKey: KDKUVYLMPJIGKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0L2
Assay: Binding constant for MARK1 kinase domain
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 394.36, ALogP 1.22, HBA 8, HBD 3, PSA 145.99, QED 0.6
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4c(C#CCC(=O)O)cccc43)cnc2n1
InChIKey: KOMMMDLJBSKWOZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against rat DHFR
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 449.47, ALogP 3.23, HBA 8, HBD 3, PSA 144.14, QED 0.4
Compound (SMILES): CCCc1cc(C(=O)CC)cc(Cl)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: VMIYOZFIEXHSPN-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist response against human PPAR gamma in transactivation assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 402.92, ALogP 6.21, HBA 3, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: OHGNSVACHBZKSS-KWQFWETISA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.31, ALogP 0.63, HBA 3, HBD 4, PSA 108.21, QED 0.64
Compound (SMILES): COc1ccc(C#CCCCC(=O)O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: MAWHZPJVFGJFTF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against rat DHFR
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 405.46, ALogP 2.7, HBA 7, HBD 3, PSA 137.24, QED 0.42
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O)C(C)=O
InChIKey: CUXFGPHBQAHDES-PQQNNWGCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 918.11, ALogP -1.26, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: IHNVGECPERYALR-PQQNNWGCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 918.11, ALogP -1.26, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O)C(C)=O
InChIKey: ORGNWZMVZFBZJX-DIPNUNPCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 918.11, ALogP -1.31, HBA 10, HBD 8, PSA 317.84, QED 0.02
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-SNVBAGLBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): COc1ccc(OCCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: MMMXXNOXIQPQHJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against rat DHFR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.49, ALogP 3.12, HBA 8, HBD 3, PSA 146.47, QED 0.42
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1O[C@H](C(=O)O)c1ccc(CC(C)C)cc1
InChIKey: HRTLXQVBSLLONR-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist response against human PPAR gamma in transactivation assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 424.58, ALogP 6.59, HBA 3, HBD 1, PSA 63.6, QED 0.39
Compound (SMILES): CCCc1cc2c(=O)n(C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccccc1
InChIKey: LODDUXNJHHRABT-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist response against human PPAR gamma in transactivation assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 383.44, ALogP 4.24, HBA 5, HBD 1, PSA 81.67, QED 0.63
Compound (SMILES): COc1ccc(OCc2ccccc2)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: DSEIBQNRLLYRRC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against rat DHFR
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 401.47, ALogP 3.68, HBA 7, HBD 2, PSA 109.17, QED 0.51
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: GJRWWAJUJBKGQU-QGBCWPEESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 904.09, ALogP -1.26, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: HXZUURPOFOTOOL-QGBCWPEESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 904.09, ALogP -1.26, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12)C(C)=O
InChIKey: QTKFKVVSWRNJTC-MPQUPPDSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Displacement of [125I]NDP-MSH from mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 904.09, ALogP -1.3, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12)C(C)=O
InChIKey: YFRQSEJYHOCRNR-MPQUPPDSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Displacement of [125I]NDP-MSH from mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 904.09, ALogP -1.3, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: LZRRYVADQMKIHK-MPQUPPDSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 904.09, ALogP -1.3, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4c(C#CCCCC(=O)O)cccc43)cnc2n1
InChIKey: BAGQIJPKNANUQO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against rat DHFR
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 477.53, ALogP 4.01, HBA 8, HBD 3, PSA 144.14, QED 0.29
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3ccccc3)cc2cn1
InChIKey: GMRQZYNUHURXII-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 462.64, ALogP 5.75, HBA 5, HBD 3, PSA 82.18, QED 0.33
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OIZVBIOZOWQPPG-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 344.41, ALogP 3.49, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): COc1ccc(I)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: CFTCUSCIZZTKPF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against rat DHFR
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.24, ALogP 2.7, HBA 6, HBD 2, PSA 99.94, QED 0.63
Compound (SMILES): CCCc1cc2c(=O)n(C(C)C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: LAFWUMIZQZGZAR-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist response against human PPAR gamma in transactivation assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 453.58, ALogP 6.41, HBA 5, HBD 1, PSA 81.67, QED 0.38
Compound (SMILES): COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
InChIKey: BDUHCSBCVGXTJM-WUFINQPMSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding to GST-tagged HDMX expressed in Escherichia coli BL21 (DE3) by fluorescence anisotropy competition method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 581.5, ALogP 5.89, HBA 5, HBD 1, PSA 83.47, QED 0.39
Compound (SMILES): COc1ccc(I)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: JLYBTCUUMJBPSE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against rat DHFR
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.24, ALogP 2.7, HBA 6, HBD 2, PSA 99.94, QED 0.63
Compound (SMILES): O[C@H]1[C@H]2[C@H](O)CCCN2C[C@H]1O
InChIKey: FXUAIOOAOAVCGD-WCTZXXKLSA-N
Target: Lysosomal alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00754
Assay: Inhibition of alpha-mannosidase in human HCEC
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 173.21, ALogP -1.45, HBA 4, HBD 3, PSA 63.93, QED 0.42
Compound (SMILES): CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: OJXNTDHQQMJPKJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against rat DHFR
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 425.49, ALogP 2.82, HBA 9, HBD 2, PSA 135.47, QED 0.39
Compound (SMILES): COc1ccc(OCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: DANSKWKWCHMDDE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against rat DHFR
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 411.46, ALogP 2.73, HBA 8, HBD 3, PSA 146.47, QED 0.45
Compound (SMILES): OCCCNc1cc(-c2ncnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: AAYPLLWGPJQWCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.82, ALogP 3.12, HBA 7, HBD 3, PSA 95.85, QED 0.56
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](Nc3ccccc3-c3nn[nH]n3)CC[C@H]2CN1
InChIKey: SPIBJDVGRFDGQS-OXIQGZBJSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 342.4, ALogP 1.51, HBA 6, HBD 4, PSA 115.82, QED 0.67
Compound (SMILES): CCOC(=O)CCCCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: FGBRLIYQKRWOSO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against rat DHFR
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 453.54, ALogP 3.6, HBA 9, HBD 2, PSA 135.47, QED 0.33
Compound (SMILES): COc1ccc(C#CCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: WUBUIKIFZDDYMQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against rat DHFR
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 405.46, ALogP 2.7, HBA 7, HBD 3, PSA 137.24, QED 0.42
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: QKVHGMOFMMASRA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 502.61, ALogP 6.13, HBA 6, HBD 1, PSA 81.01, QED 0.19
Compound (SMILES): COc1ccc(C#CCCC(=O)O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: HACRWTCDRTUFGC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against rat DHFR
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 391.43, ALogP 2.31, HBA 7, HBD 3, PSA 137.24, QED 0.56
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: BLBKQSCECDPYAW-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist response against human PPAR gamma in transactivation assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.55, ALogP 6.51, HBA 3, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): CN1CCN(CCCNc2cc3nc(NC(=O)NC(C)(C)C)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1
InChIKey: TWGNTRGLYZCJJT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 544.53, ALogP 5.57, HBA 6, HBD 3, PSA 85.42, QED 0.34
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCO)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: QOTKZBTTZSPMNH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.53, ALogP 3.42, HBA 8, HBD 4, PSA 130.52, QED 0.38
Compound (SMILES): N[C@@H](Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JMYRLNQOPYOOPO-APTPAJQOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.38, ALogP 2.93, HBA 2, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): CN(C)C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: MPWARFWLVHUZKA-OCIDDWSYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.47, ALogP 3.04, HBA 3, HBD 1, PSA 49.57, QED 0.83
Compound (SMILES): CCN(CC)CCCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1
InChIKey: SDTAEHMYBHWTDK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 536.72, ALogP 6.16, HBA 7, HBD 3, PSA 100.64, QED 0.23
Compound (SMILES): CC(C)N(C#N)NC(=O)O[C@@H](C)CC1CCCCC1
InChIKey: YCYQOGPWUSMXGX-LBPRGKRZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition constant against human cathepsin L using Cbz-Phe-Arg-AMC
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 267.37, ALogP 3.18, HBA 4, HBD 1, PSA 65.36, QED 0.47
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: QJDNHGXNNRLIGA-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1 overexpressed in BEAS-2B cells assessed as calcium flux after 30 mins by Fluo-4 AM fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.68, ALogP 7.68, HBA 2, HBD 3, PSA 65.12, QED 0.17
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: LAMIXXKAWNLXOC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 312.37, ALogP 3.18, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): CCNC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: FQQPROZCOUSSJP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 508.63, ALogP 2.9, HBA 9, HBD 3, PSA 116.77, QED 0.36
Compound (SMILES): CN1CCN(CCCNc2cc3nc(N)c(-c4ccccc4)cc3cn2)CC1
InChIKey: MMUWCCHKZMSZJM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 376.51, ALogP 2.93, HBA 6, HBD 2, PSA 70.31, QED 0.64
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCOc4ccccc4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: XGQMGATWCLOGLI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 543.67, ALogP 6.51, HBA 7, HBD 3, PSA 106.63, QED 0.19
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCCOc4ccccc4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: JTQBYBYXFBNKGQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 557.7, ALogP 6.9, HBA 7, HBD 3, PSA 106.63, QED 0.16
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)CN(C)C#N
InChIKey: CMHPXDDIIUHYPB-NSHDSACASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition constant against human cathepsin L using Cbz-Phe-Arg-AMC
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 238.33, ALogP 2.3, HBA 4, HBD 0, PSA 53.33, QED 0.42
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C4CCCCC4)cn32)n(Cc2ccccc2)c1=O
InChIKey: FSHOAOFFSOLCBW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells; range is 467 to 660 nM
Measurement: Ki = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 405.5, ALogP 3.65, HBA 6, HBD 1, PSA 77.09, QED 0.55
Compound (SMILES): CN1CCN(CCCNc2cc3nc(NCCCN4CCN(C)CC4)c(-c4ccccc4)cc3cn2)CC1
InChIKey: FYWYYGLUFUROPO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 516.74, ALogP 3.4, HBA 8, HBD 2, PSA 62.8, QED 0.38
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C(C)C)cn32)n(Cc2ccccc2)c1=O
InChIKey: ASWLMOCIKJHRAO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells; range is 25 to 38
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 365.44, ALogP 2.72, HBA 6, HBD 1, PSA 77.09, QED 0.59
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](CN1CCCC1)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: KQNOJHFPNBTRAQ-RGRVRPFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.51, ALogP 3.57, HBA 3, HBD 1, PSA 49.57, QED 0.79
Compound (SMILES): CCNC(=O)Nc1nc2cc(NCCCN3CCN(C)CC3)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: KZMWAICISUWYLE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 507.64, ALogP 3.5, HBA 8, HBD 3, PSA 103.88, QED 0.36
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCO)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: DEEQWPIMFASFIP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 467.57, ALogP 4.42, HBA 7, HBD 4, PSA 117.63, QED 0.34
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCCOCc4ccccc4)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: DTWGYWUIWVOFBV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 601.75, ALogP 5.92, HBA 7, HBD 2, PSA 114.38, QED 0.26
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(-c4ccc(F)cc4)cn32)n(Cc2ccccc2)c1=O
InChIKey: LYKKTUMLNOYVLB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.44, ALogP 3.4, HBA 6, HBD 1, PSA 77.09, QED 0.48
Compound (SMILES): CC(C)Cc1ccc([C@H](C)C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-JTQLQIEISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2 by spectrophotometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCO)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: UBJYKWVJLNRETQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.6, ALogP 3.3, HBA 7, HBD 3, PSA 125.38, QED 0.54
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: VYWXBPWMVHMUQW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 536.68, ALogP 3.68, HBA 9, HBD 3, PSA 116.77, QED 0.35
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCN4CCN(C)CC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: RAMCMRRBGWIDLK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 549.72, ALogP 4.67, HBA 8, HBD 3, PSA 103.88, QED 0.31
Compound (SMILES): CCNC(=O)Nc1nc2cc(NCCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: QVJHVQPCRIXTMX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 503.48, ALogP 6.28, HBA 5, HBD 3, PSA 82.18, QED 0.27
Compound (SMILES): CCSc1nsc(NC(=O)Nc2cccc(C(C)=O)c2)n1
InChIKey: SVHVIRBGQRDCIB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration against beta-site APP cleaving enzyme (BACE-1) by fluorescence resonance energy transfer assay
Measurement: IC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 322.42, ALogP 3.5, HBA 6, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): Cc1cccc2cc(C(=O)NC3CCN(C(C)C)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)c12
InChIKey: IBXADCJSROAACD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 497.06, ALogP 5.97, HBA 6, HBD 1, PSA 63.3, QED 0.36
Compound (SMILES): CCNC(=O)Nc1nc2cc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: WQZLHIFJXAIOQL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 516.48, ALogP 4.79, HBA 6, HBD 3, PSA 85.42, QED 0.37
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCCOCc4ccccc4)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: DPDLEGYGVYOUSQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 599.73, ALogP 6.58, HBA 7, HBD 2, PSA 114.91, QED 0.18
Compound (SMILES): O=C(O)/C(S)=C/c1ccc(I)cc1
InChIKey: DJCVSFWGKYHMKH-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 306.12, ALogP 2.65, HBA 2, HBD 2, PSA 37.3, QED 0.5
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: DXCUKNQANPLTEJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 cytoplasmic domain (unknown origin) in presence of ATP
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 523.68, ALogP 5.16, HBA 8, HBD 3, PSA 113.53, QED 0.28
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCCO)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: VZIIYVWVYAICDU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 509.61, ALogP 4.36, HBA 7, HBD 3, PSA 125.91, QED 0.37
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
InChIKey: RPBMPWGKZFLMFN-OKFSJJLXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 378.56, ALogP 6.47, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(CC)c(C)n32)n(Cc2ccccc2)c1=O
InChIKey: HXRUQROKFKMUEI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells; range is 53 to 69 nM
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 365.44, ALogP 2.47, HBA 6, HBD 1, PSA 77.09, QED 0.59
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCCCO)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: UZIXBJYOLKMZJF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 525.65, ALogP 4.08, HBA 7, HBD 3, PSA 125.38, QED 0.42
Compound (SMILES): COC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: YCKZZSQHPZCEJR-YOTVLOEGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.41, ALogP 2.65, HBA 4, HBD 1, PSA 72.63, QED 0.8
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1
InChIKey: AVLYNJZZQYEFEA-XDJHFCHBSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in the presence of 20uM ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 372.46, ALogP 3.94, HBA 7, HBD 2, PSA 86.52, QED 0.66
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C4CC4)cn32)n(Cc2ccccc2)c1=O
InChIKey: HQJVISVDMXOQSF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells; range is 18 to 29 nM
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 363.42, ALogP 2.47, HBA 6, HBD 1, PSA 77.09, QED 0.59
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
InChIKey: VDJBGWTWCFAPCD-SFDMKYNQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 392.58, ALogP 6.76, HBA 2, HBD 1, PSA 29.46, QED 0.56
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1
InChIKey: YMKCMNJQFGEWCA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 522.69, ALogP 5.77, HBA 7, HBD 3, PSA 100.64, QED 0.26
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCCN4CCN(C)CC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: LUPSYDSJDYGOGY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 563.75, ALogP 5.06, HBA 8, HBD 3, PSA 103.88, QED 0.28
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C=C3C4CC5CC(C4)CC3C5)cc1OC2(C)C
InChIKey: URGQRYZWPGGROA-QGTPSMLHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 390.57, ALogP 6.84, HBA 2, HBD 1, PSA 29.46, QED 0.53
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(-c4ccc(-c5ccccc5)cc4)cn32)n(Cc2ccccc2)c1=O
InChIKey: BVGMOOZZMAZRCV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 475.55, ALogP 4.93, HBA 6, HBD 1, PSA 77.09, QED 0.37
Compound (SMILES): OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: UQHINZSKNAAVOZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 using [gamma32P]ATP by radiometric kinase assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 331.38, ALogP 3.96, HBA 5, HBD 2, PSA 71.18, QED 0.58
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](CO)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: NCRDUHUUMJFBFE-YOTVLOEGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.4, ALogP 2.47, HBA 3, HBD 2, PSA 66.56, QED 0.86
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCCCO)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: JMIZOQVJLJVTRM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 523.63, ALogP 4.75, HBA 7, HBD 3, PSA 125.91, QED 0.33
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCOc4ccccc4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: BZDPKBFJBBIMTD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.64, ALogP 6.12, HBA 7, HBD 3, PSA 106.63, QED 0.21
Compound (SMILES): CN1CCN(CCCNc2cc3nc(NC(=O)NC(C)(C)C)c(-c4ccccc4)cc3cn2)CC1
InChIKey: YHWIDOWCIUQFLW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 475.64, ALogP 4.27, HBA 6, HBD 3, PSA 85.42, QED 0.44
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)cc3nc2N)c1
InChIKey: NLUPPEQIXOCYEE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 436.56, ALogP 2.95, HBA 8, HBD 2, PSA 88.77, QED 0.52
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: YEIRROBVFZDCIW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 536.68, ALogP 4.76, HBA 8, HBD 3, PSA 109.87, QED 0.32
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(N)c(-c3c(Cl)cccc3Cl)cc2cn1
InChIKey: HNGPDEJIWHVMBL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.4, ALogP 5.72, HBA 5, HBD 2, PSA 67.07, QED 0.42
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(N)c(-c3cc(OC)cc(OC)c3)cc2cn1
InChIKey: CWWGWUITOJWIQB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.56, ALogP 4.43, HBA 7, HBD 2, PSA 85.53, QED 0.44
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCO)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: AAIWEHICLXWDIS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.58, ALogP 3.97, HBA 7, HBD 3, PSA 125.91, QED 0.43
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCO)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: JAYZLGOACZERIJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 453.54, ALogP 4.03, HBA 7, HBD 4, PSA 117.63, QED 0.38
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCOCc4ccccc4)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: RGOPCAMSXJGAMS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 587.72, ALogP 5.53, HBA 7, HBD 2, PSA 114.38, QED 0.3
Compound (SMILES): O=C(C(=O)c1ccccn1)c1ccccn1
InChIKey: PIINXYKJQGMIOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of 1 mM acetylthiocholine (AcTCh) binding to human Acetylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 212.21, ALogP 1.54, HBA 4, HBD 0, PSA 59.92, QED 0.57
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(CC)cn32)n(Cc2ccccc2)c1=O
InChIKey: AQSASUNPGDTELP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells; range is 9 to 27
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.41, ALogP 2.16, HBA 6, HBD 1, PSA 77.09, QED 0.6
Compound (SMILES): CC[C@@H](Cc1ccccc1)OC(=O)NN(C)C#N
InChIKey: VCANIUOBHBAPJH-LBPRGKRZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition constant against human cathepsin L using Cbz-Phe-Arg-AMC
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 247.3, ALogP 2.06, HBA 4, HBD 1, PSA 65.36, QED 0.49
Compound (SMILES): CCNC(=O)Nc1nc2nc(NCCCCN(CC)CC)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: CHYRHTDWXRVJMJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 495.63, ALogP 4.38, HBA 8, HBD 3, PSA 113.53, QED 0.3
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C)c(C)n32)n(Cc2ccccc2)c1=O
InChIKey: OQLCMCFQKFYOAN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells; range is 31 to 43 nM
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 351.41, ALogP 2.21, HBA 6, HBD 1, PSA 77.09, QED 0.61
Compound (SMILES): CN1CCN(CCCNc2cc3nc(N)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1
InChIKey: KAENRXVOSSXXKH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 445.4, ALogP 4.24, HBA 6, HBD 2, PSA 70.31, QED 0.55
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCOCc4ccccc4)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: ZXBIAWLOGMFTPF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 585.71, ALogP 6.19, HBA 7, HBD 2, PSA 114.91, QED 0.2
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)O)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: GYHJGEIRNKGBJT-UVJOBNTFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.39, ALogP 2.56, HBA 3, HBD 2, PSA 83.63, QED 0.84
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(N)c(-c3ccccc3)cc2cn1
InChIKey: COMJNASTFFNZAX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 363.51, ALogP 4.41, HBA 5, HBD 2, PSA 67.07, QED 0.55
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCCO)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: PYUIBNGQBBAKFO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 481.6, ALogP 4.81, HBA 7, HBD 4, PSA 117.63, QED 0.31
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCCCOCc4ccccc4)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: FNVSXVGYMKNPGU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 615.78, ALogP 6.31, HBA 7, HBD 2, PSA 114.38, QED 0.23