lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: IQSIXTDPSJCEFA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 353.43, ALogP 5.1, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): Fc1cccc(/C=N/N=C/c2cccc(F)c2)c1
InChIKey: YYMCVDNIIFNDJK-BEQMOXJMSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor M5 expressed in CHO cells by fluorometric imaging plate reader
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 244.24, ALogP 3.42, HBA 2, HBD 0, PSA 24.72, QED 0.58
Compound (SMILES): Cc1ccc(F)c(C(=O)n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2C)c1F
InChIKey: BHQZGGSZRHDQFZ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C- beta 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.4, ALogP 2.25, HBA 7, HBD 2, PSA 119.97, QED 0.68
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CO)cc1N
InChIKey: IAGCXXVAWFKIDP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro displacement of [3H]paroxetine from human serotonin transporter expressed in HEK293 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 288.42, ALogP 2.97, HBA 4, HBD 2, PSA 49.49, QED 0.83
Compound (SMILES): COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C)cc1
InChIKey: GSBFARPNIZUMHA-UHFFFAOYSA-N
Target: Cell cycle histidine kinase CckA (SINGLE PROTEIN), Caulobacter vibrioides
UniProt: Q9X688
Assay: Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase CckA deltaTM mutant DHp domain (70 to 691 residues) expressed in Escherichia coli in presence of varying levels of ATP measured every 60 secs for 2 hrs by PK/LDH enzyme coupled assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 296.33, ALogP 3.47, HBA 4, HBD 3, PSA 78.37, QED 0.69
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[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: QDNBHMJNGBWJJE-SKXFTCKDSA-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 -1.56, HBA 10, HBD 11, PSA 344.21, 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[C@@H](CCCN=C(N)N)C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: PNJHRYWDWYTSBM-MYOMABOUSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 918.11, ALogP -1.17, HBA 10, HBD 11, PSA 344.21, 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[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)C(C)=O
InChIKey: LHQTXYAFAPISTL-PDHQKIGBSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 904.09, ALogP -1.61, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3ccccc3-c3nn[nH]n3)CC[C@H]2CN1
InChIKey: MBVYDDACFKHYKD-OPDFLTKYSA-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.39, ALogP 1.48, HBA 6, HBD 3, PSA 113.02, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(c3ccccc3)C(=O)C[C@@H]12
InChIKey: GJIMVDRKIKKNJY-DSITVLBTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CCK1R (R336M)
Measurement: IC50 = 4855.7 nM (pChEMBL 5.309999942779541)
Descriptors: MW 545.64, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.43
Compound (SMILES): COc1ccc(-n2cc3c(O)nc4ccccc4c3n2)cc1
InChIKey: CNHTZPNBXUMLLT-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; (n=3 - 6)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 291.31, ALogP 3.29, HBA 5, HBD 1, PSA 60.17, QED 0.62
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): Oc1nc2ccccc2c2nn(-c3ccc(F)cc3)cc12
InChIKey: XFSGUADXNUJUFE-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; (n=3 - 6)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 279.27, ALogP 3.42, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1
InChIKey: BKUIZWILNWHFHD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Effective concentration against metabotropic glutamate receptor 5 of rat
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.41, ALogP 4.66, HBA 4, HBD 1, PSA 70.71, QED 0.57
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CCCF)cc1N
InChIKey: WTJNBQYUXJFISF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro displacement of [3H]paroxetine from human serotonin transporter expressed in HEK293 cells
Measurement: Ki = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 318.46, ALogP 4.38, HBA 3, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): c1ccc(-n2cc3cnc4ccccc4c3n2)cc1
InChIKey: GUVLEBBZKMQLIY-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; (n=3 - 6)
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 245.29, ALogP 3.57, HBA 3, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): c1ccc(CNc2nc3ccccc3c3nn(-c4ccccc4)cc23)cc1
InChIKey: OWFJXVRKRPLGNW-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; (n=3 - 6)
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 350.43, ALogP 5.19, HBA 4, HBD 1, PSA 42.74, QED 0.49
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1
InChIKey: AYVLYDAJDALPHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 339.4, ALogP 4.79, HBA 3, HBD 1, PSA 46.92, QED 0.58
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(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: AIGFLHWPHRJXFZ-AGSXMJPOSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 918.11, ALogP -1.22, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: DOFAQXCYFQKSHT-SRVKXCTJSA-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 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 311.38, ALogP 0.04, HBA 4, HBD 2, PSA 103.94, QED 0.76
Compound (SMILES): CCCc1cc(C(=O)CC)cc(C)c1OC(C(=O)O)c1ccc(C(C)C)cc1
InChIKey: LECHOJTZZUVZTE-UHFFFAOYSA-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 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 382.5, ALogP 5.87, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1O[C@H](C(=O)O)c1ccc(CC)cc1
InChIKey: PWQGNXFEWQISMS-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 396.53, ALogP 5.95, HBA 3, HBD 1, PSA 63.6, QED 0.48
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC3C4CC5CC(C4)CC3C5)cc1OC2(C)C
InChIKey: HWYQADZEUSGKLP-CASOXHBNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 392.58, ALogP 6.62, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: LVBXWCZTJPHGHX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity for Glucocorticoid receptor in MMTV transactivation assay in human A549 lung epithelial cells at 10 uM
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 446.43, ALogP 4.24, HBA 5, HBD 2, PSA 92.43, QED 0.63
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4c(C#CCCC(=O)O)cccc43)cnc2n1
InChIKey: ZXMYHJLRZDVFQT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against rat DHFR
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 463.5, ALogP 3.62, HBA 8, HBD 3, PSA 144.14, QED 0.39
Compound (SMILES): CCCc1cc2c(oc(=O)n2CC)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: WEQANHSKIULRFP-QHCPKHFHSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 439.55, ALogP 5.85, HBA 5, HBD 1, PSA 81.67, QED 0.43
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[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: APASEPBZJFOHSF-SKXFTCKDSA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 904.09, ALogP -1.21, HBA 10, HBD 11, PSA 344.21, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=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: YNLBTNFQOQDPOA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 904.09, ALogP -1.26, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): COc1ccc(OCCCC(=O)O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: PBWQOXPBOBZOLO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against rat DHFR
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 397.44, ALogP 2.34, HBA 8, HBD 3, PSA 146.47, QED 0.49
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccccc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: OOESIBLDEWSAMK-FGCOXFRFSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of 2 lM Cbz-Phe-Arg-AMC binding to human cathepsin V activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 534.66, ALogP 5.43, HBA 7, HBD 2, PSA 123.42, QED 0.3
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: YTRZAWRAPFBEQT-VEXUSMLFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 lM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 552.65, ALogP 5.56, HBA 7, HBD 2, PSA 123.42, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: VZYZUCSJVPOQDE-VEXUSMLFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 0.4074 nM (pChEMBL 9.390000343322754)
Descriptors: MW 602.65, ALogP 6.44, HBA 7, HBD 2, PSA 123.42, QED 0.23
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: LBKFBCRXNHVDOJ-ZWKOTPCHSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of 2 lM Cbz-Phe-Arg-AMC binding to human cathepsin V activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 564.57, ALogP 4.93, HBA 8, HBD 3, PSA 152.1, QED 0.28
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3cc(F)ccc23)nnc1-c1ccc2ccccc2n1
InChIKey: NTRJRVNTUUCVPQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity against human sst1 receptor at a dose of 10 uM
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.58, ALogP 5.19, HBA 6, HBD 2, PSA 85.41, QED 0.23
Compound (SMILES): CCCC[C@H](NC(=O)OC(Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H]1CCCNC1=O
InChIKey: AQMZQDJVQGMOQG-NFBCFJMWSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of 2 lM Cbz-Phe-Arg-AMC binding to human cathepsin V activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 545.61, ALogP 3.08, HBA 8, HBD 3, PSA 152.52, QED 0.36
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccc(F)cc3)c2=O)cc1
InChIKey: WPMCUSYCPMBJCW-FXAGJUNHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration against human melanocortin 3 receptor in cAMP release assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 607.15, ALogP 5.63, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIKey: HJFONKSERLWIGE-DEOSSOPVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 492.55, ALogP 4.74, HBA 5, HBD 3, PSA 125.71, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccccc2)o1)C(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: VVDNYBNRSBCUTQ-FGCOXFRFSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of 2 lM Cbz-Phe-Arg-AMC binding to human cathepsin V activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 520.63, ALogP 5.04, HBA 7, HBD 2, PSA 123.42, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccccc2)o1)C(C)(C)CC)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: KRBLLEUQYHGADE-IEZKXTBUSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of 2 lM Cbz-Phe-Arg-AMC binding to human cathepsin V activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 548.68, ALogP 5.82, HBA 7, HBD 2, PSA 123.42, QED 0.24
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)/C=C/c1ccccc1.O=C(O)C(F)(F)F
InChIKey: YGSBPGMQWWXFLI-GDHRODDYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine receptor D3 expressed in CHO cells using the radioligand [125I]iodosulpiride
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 517.72, ALogP 6.29, HBA 3, HBD 1, PSA 35.58, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccccc1)N(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)Cc1cccnc1.O=C(O)C(F)(F)F
InChIKey: LYHQJHWJMJJLAD-GDHRODDYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine receptor D3 expressed in CHO cells using the radioligand [125I]iodosulpiride
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 537.71, ALogP 7.32, HBA 3, HBD 1, PSA 45.23, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2CCc3ccccc3[C@H]2N)CC1
InChIKey: IFDBWKFSUPQKCA-OJDZSJEKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC5R expressed in CHO cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 621.27, ALogP 5.73, HBA 4, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cc(-c2ccc(C(F)(F)F)cc2)cn1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: KXZLSPLTNDGSNP-LEWJYISDSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 lM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 562.59, ALogP 5.2, HBA 7, HBD 3, PSA 131, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C(F)(F)F)cc2)c1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: IBVYZTXPOAZNHM-PZJWPPBQSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 lM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 562.59, ALogP 5.2, HBA 7, HBD 3, PSA 131, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](CN1CCN(c2ccc(C(F)(F)F)cc2)C1=O)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: ADKVCJPUSODNCK-VQTJNVASSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 lM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 580.61, ALogP 4.58, HBA 6, HBD 3, PSA 136.73, QED 0.33
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3c(Cl)cccc23)nnc1-c1ccc2ccccc2n1
InChIKey: IAQRYTGTYQRUQR-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity against human sst4 receptor at a dose of 10 uM
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 477.04, ALogP 5.7, HBA 6, HBD 2, PSA 85.41, QED 0.21
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)CCC1CCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GQTXLMGFFOLOLU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine receptor D3 expressed in CHO cells using the radioligand [125I]iodosulpiride
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 511.75, ALogP 6.55, HBA 3, HBD 1, PSA 35.58, QED 0.25
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccccc1Oc1ccccc1
InChIKey: IPICCBCPDIMCHU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.81, ALogP 5.06, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)NCc1cccnc1
InChIKey: MYHNQSMNCJFCQY-FCHUYYIVSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of 2 lM Cbz-Phe-Arg-AMC binding to human cathepsin V activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 539.61, ALogP 4.4, HBA 8, HBD 2, PSA 136.31, QED 0.32
Compound (SMILES): Cc1cccc2c(CCSc3nnc(-c4ccc5ccccc5n4)n3CCCCN)c[nH]c12
InChIKey: XFPKKPUAPZGFCK-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity against human sst4 receptor at a dose of 10 uM
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 456.62, ALogP 5.36, HBA 6, HBD 2, PSA 85.41, QED 0.23
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1)C(C)(C)C)C(=O)C(=O)NN1CCOC1=O
InChIKey: IXXKXSFSQVTOKQ-ZWKOTPCHSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of 2 lM Cbz-Phe-Arg-AMC binding to human cathepsin V activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 583.56, ALogP 4.05, HBA 9, HBD 2, PSA 152.96, QED 0.37
Compound (SMILES): OCCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: IDNNHUIRPPFJBA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 369.86, ALogP 4.12, HBA 6, HBD 3, PSA 82.96, QED 0.52
Compound (SMILES): Cc1cccc2c(C(=O)CCSc3nnc(-c4ccc5ccccc5n4)n3CCCCN)c[nH]c12
InChIKey: BLKXHWDWRVLQGN-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity against human sst4 receptor at a dose of 10 uM
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 484.63, ALogP 5.39, HBA 7, HBD 2, PSA 102.48, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCC(F)(F)P(=O)(O)O
InChIKey: YGXPAGSHLFJKFV-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 328.38, ALogP 5.85, HBA 1, HBD 2, PSA 57.53, QED 0.31
Compound (SMILES): CCCCCCCCCCCCOP(=O)(O)O
InChIKey: TVACALAUIQMRDF-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 266.32, ALogP 4.02, HBA 2, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): CCOc1ccc2ccc(=O)oc2c1
InChIKey: LIFAQMGORKPVDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 190.2, ALogP 2.19, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCc4cccnc4)c3)n2)c1
InChIKey: IRNVMUQZQDLZAK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor; not determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.92, ALogP 5.38, HBA 6, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): c1nc2c(NC3CCCCC3)nc(Nc3ccc(N4CCOCC4)cc3)nc2[nH]1
InChIKey: ZFLJHSQHILSNCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 JH1 (836 to 1132 residues)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 393.5, ALogP 3.68, HBA 7, HBD 3, PSA 90.99, QED 0.61
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): CCCCCCCCCCCCCCP(=O)(O)O
InChIKey: BVQJQTMSTANITJ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 278.37, ALogP 4.87, HBA 1, HBD 2, PSA 57.53, QED 0.37
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)C(=O)O
InChIKey: HSMUPNYJCMYKJH-KRWDZBQOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.49, ALogP 4.15, HBA 4, HBD 4, PSA 133.16, QED 0.18
Compound (SMILES): CCCC/C=C/CCCCCCCCOP(=O)(O)O
InChIKey: UNBFYEIEMBSWCK-AATRIKPKSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 292.36, ALogP 4.57, HBA 2, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCn4cncn4)c3)n2)c1
InChIKey: QGAMKOCDVQJIEP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibitory concentration against Fibroblast growth factor receptor 2
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 406.88, ALogP 4.03, HBA 8, HBD 2, PSA 93.44, QED 0.43
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BHTRKEVKTKCXOH-BJLOMENOSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicles from MRP4-expressing HEK-293 cells
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 499.71, ALogP 3.4, HBA 5, HBD 4, PSA 123.93, QED 0.4
Compound (SMILES): Cc1c(Cl)ccc2c1N1[C@H](CNC[C@H]1C)C2
InChIKey: SZWVUASESVZMCY-KCJUWKMLSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 236.75, ALogP 2.37, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChIKey: YNDYKPRNFWPPFU-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 410.49, ALogP 4.48, HBA 5, HBD 3, PSA 113.29, QED 0.16
Compound (SMILES): CC/C=C/CCCCCCCCCCOP(=O)(O)O
InChIKey: VKPRWVOYFUXFAT-ONEGZZNKSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 292.36, ALogP 4.57, HBA 2, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): c1ccc(Oc2nc3ncnc-3c(NC3CCCCC3)[nH]2)cc1
InChIKey: OGCQBCHLFMBCCE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 309.37, ALogP 3.84, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor mu1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): CN(C)CCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: XTEWWTLBXKFYCF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 368.87, ALogP 3.91, HBA 6, HBD 2, PSA 65.97, QED 0.66
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCn4cccn4)c3)n2)c1
InChIKey: YHWHYCTUDCULTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of mitogen-activated protein kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.89, ALogP 4.63, HBA 7, HBD 2, PSA 80.55, QED 0.42
Compound (SMILES): Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIKey: LLIFMNUXGDHTRO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 474.97, ALogP 6.32, HBA 6, HBD 2, PSA 101.66, QED 0.35
Compound (SMILES): CCCc1c(OC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: BNZHKKGOSYAQSW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Fold increase in inhibitory concentration against HIV 1 reverse transcriptase mutant type Ile100 over wild type HIV 1 reverse transcriptase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 319.83, ALogP 4.85, HBA 2, HBD 1, PSA 42.09, QED 0.88
Compound (SMILES): Oc1nc2ccccc2c2nn(-c3ccccc3)cc12
InChIKey: MLKWAMMFYQAITL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of cAMP accumulation in human adenosine A3 receptor assay as inhibition of Cl-IB-MECA
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 261.28, ALogP 3.28, HBA 4, HBD 1, PSA 50.94, QED 0.57
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)Nc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: IHDOVLHHTAJFKU-XAGHGKQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTP-gamma-S, binding to Opioid receptor mu1 expressed in CHO cells; ND = Not determined
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 509.56, ALogP 4.69, HBA 8, HBD 1, PSA 121.14, QED 0.47
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1OC.[I-]
InChIKey: SANXPMGEBDLSJX-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.49, ALogP 3.64, HBA 4, HBD 0, PSA 36.92, QED 0.73
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: YNZFUWZUGRBMHL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 14000.1 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.5, ALogP 3.31, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: DMZCCFMMPHJWQY-BKWLFHPQSA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.61, ALogP 5.25, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
InChIKey: YBLIQJGXRLZBCZ-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1
InChIKey: RYAUSSKQMZRMAI-ALOPSCKCSA-N
Target: Sterol-8,7-isomerase (SINGLE PROTEIN), Zea mays
UniProt: Q2TU57
Assay: Inhibition of Zea mays (maize) delta8,delta7-sterol isomerase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 303.49, ALogP 4.27, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: PYDQMXRFUVDCHC-XAGHGKQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor mu1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.54, ALogP 4.29, HBA 8, HBD 0, PSA 109.11, QED 0.46
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C=O)CS)[C@@H](C)O
InChIKey: LPYOFVQCAYSFSJ-ZPHNVFFWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha4-beta4; Range is 0.3-1.5 nM
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1561.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: UBFPRQOOAXMTBD-JQRIEUKHSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha2-beta4; Range is 0.3-1.5 nM
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1826.24
Compound (SMILES): COc1cc2c3cc1Oc1cccc(c1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C
InChIKey: UGVZQONVYMSONW-YPJJGMIRSA-O
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha2-beta4
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): CN[C@@H](C)C/C=C/c1cncc(OC(C)C)c1
InChIKey: RPCVIAXDAUMJJP-PZBABLGHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha 7 in rat mid brain slices
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.34, ALogP 2.88, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): c1ccc(-c2cnc3c(c2)CC2(CN4CCC2CC4)O3)cc1
InChIKey: GIRLVGYIIVFTLI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha4-beta4
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.38, ALogP 3.15, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: UPFVFWZGNRKYFG-ZWLNRFIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 446.5, ALogP 3.39, HBA 8, HBD 0, PSA 109.11, QED 0.51
Compound (SMILES): CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1
InChIKey: SYHDSBBKRLVLFF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.01, ALogP 5.85, HBA 3, HBD 1, PSA 32.7, QED 0.43
Compound (SMILES): C=C(C)C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ITSKLKVKISMXJX-AZKXBNKQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.51, ALogP 3.56, HBA 8, HBD 0, PSA 109.11, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccnc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: VAQGZHWWAOIWTA-ARAVYLIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTP-gamma-S, binding to Opioid receptor mu1 expressed in CHO cells; ND = Not determined
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 495.53, ALogP 3.69, HBA 9, HBD 0, PSA 122, QED 0.46
Compound (SMILES): Cn1cccc1C(O)C(c1ccccc1)N1CCCCC1
InChIKey: DQAVBXMQWRMXOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration for human Monoamine oxidase B
Measurement: Ki = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 284.4, ALogP 3.29, HBA 3, HBD 1, PSA 28.4, QED 0.93
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: XTEOJPUYZWEXFI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT2R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 475.64, ALogP 5.07, HBA 7, HBD 1, PSA 90.29, QED 0.41
Compound (SMILES): CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1
InChIKey: RBTBFTRPCNLSDE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.41, ALogP 2.5, HBA 3, HBD 0, PSA 19.14, QED 0.51
Compound (SMILES): Cc1ccc(-n2cc3c(O)nc4ccccc4c3n2)cc1
InChIKey: XQEYFHATXLFKKX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of cAMP accumulation in human adenosine A3 receptor assay as inhibition of Cl-IB-MECA
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 275.31, ALogP 3.59, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
InChIKey: YPZRWBKMTBYPTK-BJDJZHNGSA-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 = 1990.5 nM (pChEMBL 5.699999809265137)
Descriptors: MW 612.64, ALogP -3.88, HBA 12, HBD 10, PSA 317.64, QED 0.04
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)C(C)=O
InChIKey: JKPCTIHGIAFIKV-KFIZHRIMSA-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 904.09, ALogP -1.56, HBA 10, HBD 11, PSA 344.21, 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[C@@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: KUNGBRWETVSHKU-KFIZHRIMSA-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 862.05, ALogP -0.87, HBA 10, HBD 10, PSA 305.83, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(S)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: WLMUGDGQTTUWEC-FJYGSUJZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CCK1R (S342A)
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 577.75, ALogP 4.2, HBA 6, HBD 4, PSA 106.77, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(c3cccc4ccccc34)C(=O)C[C@@H]12
InChIKey: ZILYTDLSNXITMI-XQFUHLNNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CCK1R (I329F)
Measurement: IC50 = 801.2 nM (pChEMBL 6.099999904632568)
Descriptors: MW 595.7, ALogP 5.26, HBA 5, HBD 3, PSA 123.84, QED 0.28
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1
InChIKey: CBAKPPAEHFOGJA-UMSFTDKQSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: in vitro inhibitory activity against Dual specificity protein phosphatase 3
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 524.62, ALogP 8.43, HBA 3, HBD 1, PSA 59.67, QED 0.21
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CCF)cc1N
InChIKey: LOONKLFFRKQSJD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro displacement of [3H]GBR-12935 from human dopamine transporter expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.43, ALogP 3.99, HBA 3, HBD 1, PSA 29.26, QED 0.82
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccccc1O
InChIKey: UFOUABRZSDGGAZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Effective concentration against metabotropic glutamate receptor 5 of human transfected into CHO cells
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.83, ALogP 4.09, HBA 4, HBD 2, PSA 86.71, QED 0.64
Compound (SMILES): Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1
InChIKey: QYSYOGCIDRANAR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA alpha1 (unknown origin)
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 368.4, ALogP 2.09, HBA 10, HBD 0, PSA 109.05, QED 0.54
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[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: WOSXQRHNBLCZBB-XLIVJYPCSA-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 904.09, ALogP -1.51, HBA 10, HBD 12, PSA 353, QED 0.02
Compound (SMILES): OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: OGMKEJTXCCFISS-MROQNXINSA-N
Target: Lysosomal alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00754
Assay: Inhibition of alpha-mannosidase in human LNZ308 cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 252.31, ALogP -1, HBA 5, HBD 5, PSA 84.75, QED 0.46
Compound (SMILES): Cc1ccsc1C(=O)n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N
InChIKey: KQWTXAWKBUUOMU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of Fibroblast growth factor receptor 2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 378.44, ALogP 1.31, HBA 9, HBD 3, PSA 145.99, QED 0.62
Compound (SMILES): Fc1cccc(/C=N/N=C/c2cccc(F)c2)c1
InChIKey: YYMCVDNIIFNDJK-BEQMOXJMSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Effective concentration against metabotropic glutamate receptor 5 of human transfected into CHO cells
Measurement: EC50 = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 244.24, ALogP 3.42, HBA 2, HBD 0, PSA 24.72, QED 0.58
Compound (SMILES): Cc1ccc(F)c(C(=O)n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2C)c1F
InChIKey: BHQZGGSZRHDQFZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 407.4, ALogP 2.25, HBA 7, HBD 2, PSA 119.97, QED 0.68