lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc(Br)cc1C(=O)O)Nc1ccc(Br)cc1
InChIKey: LKXVZIINNOKKQM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-2 reverse transcriptase
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 498.17, ALogP 5.05, HBA 3, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): COc1cc(N(C)Cc2ccc3nc(N)nc(N)c3c2Cl)cc(OC)c1OC
InChIKey: OHFBAALLVAUGLX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate reductase of Pneumocystis carinii
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.87, ALogP 3.11, HBA 8, HBD 2, PSA 108.75, QED 0.65
Compound (SMILES): COC(=O)C1=C(c2ccc(F)cc2)CC2[C@@H](O)CC1N2C
InChIKey: GHLRGYOXQFGHEE-RUXDESIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 291.32, ALogP 1.59, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C2CCCC(O)=C2C1C#Cc1ccccc1
InChIKey: HALLMJJHWFISPL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 397.47, ALogP 5.08, HBA 4, HBD 1, PSA 58.89, QED 0.58
Compound (SMILES): c1ccc2[nH]ncc2c1
InChIKey: BAXOFTOLAUCFNW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 expressed in Escherichia coli or baculovirus-infected insect cells by scintillation proximity assay
Measurement: IC50 > 400000 nM (pChEMBL 3.3980000019073486)
Descriptors: MW 118.14, ALogP 1.56, HBA 1, HBD 1, PSA 28.68, QED 0.56
Compound (SMILES): CC1CCCCC1(C(=N)c1ccccc1)N1CCCCC1
InChIKey: WQVNVQWNDYDQNG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity by displacement of [3H]TCP from PCP N-methyl-D-aspartate glutamate receptor of tissue homogenate preparation of rat brain without cerebellum
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 284.45, ALogP 4.49, HBA 2, HBD 1, PSA 27.09, QED 0.81
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZRMAXAMITMCTTB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity against matrix metalloprotease-2 (gelatinase-A).
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 590.62, ALogP 4.08, HBA 5, HBD 5, PSA 163.61, QED 0.15
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(CCCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: COMOZYQMQPSLMB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity against matrix metalloprotease-2 (gelatinase-A).
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 618.67, ALogP 4.86, HBA 5, HBD 5, PSA 163.61, QED 0.12
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(COCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BRKOQUQULDVEDN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity against matrix metalloprotease-2 (gelatinase-A).
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 620.64, ALogP 4.06, HBA 6, HBD 5, PSA 172.84, QED 0.12
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: LHVGXRIIQBVWQU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity against matrix metalloprotease-2 (gelatinase-A).
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 680.74, ALogP 5.7, HBA 5, HBD 5, PSA 163.61, QED 0.08
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: DVBWYFQJLIUTJA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity against matrix metalloprotease-2 (gelatinase-A).
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 708.8, ALogP 6.48, HBA 5, HBD 5, PSA 163.61, QED 0.05
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(C(F)(F)F)cc2NC(=O)[C@H]2CCC3C4CNC5=CC(=O)CC[C@]5(C)C4CC[C@@]32C)cc1
InChIKey: SAJDFWWOBZTXQE-VEXBAJMUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 592.75, ALogP 8.52, HBA 3, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): COC(=O)C1=C(c2ccccc2)CC2CCC1N2C
InChIKey: HEYOUZKOHYRGEV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 257.33, ALogP 2.48, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2ccc(F)cc2)CC2C[C@@H](O)C1N2C
InChIKey: YTQPASGYLGFPBP-GLWUULTISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.32, ALogP 1.59, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CN1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: WFVKOTYYEOGHGI-FDFHNCONSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro potency was measured against human Opioid receptor delta 1
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 510.6, ALogP -1.35, HBA 7, HBD 6, PSA 165.89, QED 0.28
Compound (SMILES): C[C@]12CCC(C(=O)O)=CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC1(c2ccc(Cl)cc2)CCCC1
InChIKey: OZCCZZLCHJSNCZ-GDCZLOQASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 522.13, ALogP 7.43, HBA 2, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC1(c2ccc(Cl)cc2)CCCC1
InChIKey: JQKANSBWFRBIRJ-NNIJWKEASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 495.11, ALogP 6.14, HBA 2, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(C(C)(C)C)c(NC(=O)[C@H]2CCC3C4CNC5=CC(=O)CC[C@]5(C)C4CC[C@@]32C)c1
InChIKey: BRHIXTUOQVNYTA-RHFADFFASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 504.76, ALogP 7.14, HBA 3, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N(C)CC1CCCCC1
InChIKey: KWCBBPPGJDRADF-UHFFFAOYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human GRP(gastrin releasing peptide) receptors stably expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 516.73, ALogP 7.19, HBA 2, HBD 3, PSA 77.23, QED 0.28
Compound (SMILES): O=C(O)CCC(NC(=O)c1ccc(NCc2ccc3ncnc(O)c3c2)cc1)C(=O)O
InChIKey: CSROEJXVRAZBAD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 424.41, ALogP 2, HBA 7, HBD 5, PSA 161.74, QED 0.35
Compound (SMILES): CNC(=O)C(C)(Cc1c[nH]c2ccccc12)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: JSKGXFZDJKIKGY-UHFFFAOYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human GRP(gastrin releasing peptide) receptors stably expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.58, ALogP 5.28, HBA 2, HBD 4, PSA 86.02, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(Br)ccc1NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: LKDQSNWQLXOUNX-IYSCNDSRSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 527.55, ALogP 6.6, HBA 3, HBD 2, PSA 58.2, QED 0.46
Compound (SMILES): CC(C)c1cccc(C(C)C)c1N(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC1CCCCC1
InChIKey: AGWZSYKZXCUDPY-UHFFFAOYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human GRP(gastrin releasing peptide) receptors stably expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 516.73, ALogP 6.87, HBA 2, HBD 3, PSA 77.23, QED 0.29
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCCCCCCCCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
InChIKey: NOHNSDXSLIORAQ-OBZSDQAPSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Woolly monkey sarcoma virus
UniProt: P03359
Assay: Ability to inhibit simian sarcoma virus reverse transcriptase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 862.07, ALogP 7.82, HBA 13, HBD 5, PSA 196.68, QED 0.11
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5C(C)CN(Cc6ccc(C#N)cc6)CC5C)cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
InChIKey: IVFTWHUFJWSIIB-UQEVDCTDSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Woolly monkey sarcoma virus
UniProt: P03359
Assay: Ability to inhibit simian sarcoma virus reverse transcriptase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 936.12, ALogP 6.85, HBA 15, HBD 5, PSA 223.71, QED 0.1
Compound (SMILES): CN[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: QAOIAICAGBDCEV-WBMJQRKESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 308.21, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): COC(=O)C1C(c2ccc3ccccc3c2)CC2C[C@@H](O)C1N2C
InChIKey: OKISLTVQJOBHIW-DBMMPTTLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 325.41, ALogP 2.55, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): Oc1nc2cc(Cl)ccc2c(OCc2ccccn2)c1-c1ccccc1
InChIKey: UWJKDLRLKJJLSA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.82, ALogP 5.23, HBA 4, HBD 1, PSA 55.24, QED 0.54
Compound (SMILES): Cc1ccccc1[C@@H]1CC[C@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1
InChIKey: WRLCVWPYCWOFQU-ZCNNSNEGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 426.54, ALogP 2.77, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): COC(=O)C1C(c2ccc(F)cc2)CC2[C@@H](O)CC1N2C
InChIKey: DEXKQDBBXIRFMK-IHXHZNKUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 293.34, ALogP 1.54, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): c1ccc2[nH]nnc2c1
InChIKey: QRUDEWIWKLJBPS-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human PHD3 expressed in Escherichia coli using HIF19 peptide as substrate by fluorescence emission spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 119.13, ALogP 0.96, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: MVEVPDCVOXJVBD-MISYRCLQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 388.59, ALogP 6.3, HBA 3, HBD 2, PSA 49.69, QED 0.54
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccccc2C1CN1CCCC1
InChIKey: ATTHVGBIVYJECI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Receptor binding affinity towards opioid receptor mu
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 403.35, ALogP 4.76, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): Oc1cc2cc(-c3ccncc3)cnc2cc1O
InChIKey: PWPSIWFFYVGDHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor tyrosine kinase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 238.25, ALogP 2.71, HBA 4, HBD 2, PSA 66.24, QED 0.64
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(Cl)cc1
InChIKey: XHHIGNSSUDLNQT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Concentration inhibiting Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 314.78, ALogP 2.48, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H]1COC(C)(C)OC1c1ccccc1
InChIKey: PJFOFCXGUIDZLW-FQGHVQFBSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human GRP(gastrin releasing peptide) receptors stably expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 610.8, ALogP 7.55, HBA 4, HBD 4, PSA 104.48, QED 0.16
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2[C@@H](O)CC1N2C
InChIKey: NXVJVSJZXNWIHP-LKKSUFESSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CC2C[C@@H](O)C1N2C
InChIKey: ZJVFNVXAUVNIQE-URSIVYNOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 323.39, ALogP 2.6, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2[C@@H](O)CC1N2C
InChIKey: NIHJLAAYMSHMKG-IOWXEBBTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 417.45, ALogP 3.07, HBA 5, HBD 1, PSA 59, QED 0.76
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2C[C@H](O)C1N2C
InChIKey: BGWLJJSQLYVDMU-BWULQTGUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 991 nM (pChEMBL 6)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): [N-]=[N+]=Nc1ccc(CC[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]2O)cc1I
InChIKey: MERCJSBMRYQOHG-QIKHYXGUSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding potency towards Prostaglandin F2 alpha receptor (competitive binding) with natural [3H]-PGF 2 alpha in ovine luteal cells (OLC)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 555.41, ALogP 4.64, HBA 5, HBD 4, PSA 146.75, QED 0.07
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2C[C@@H](O)C1N2C
InChIKey: NJIWTVLWXIINMO-KWCGZIOASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 342.22, ALogP 2.76, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)NCC1(c2ccccc2)CCCCC1
InChIKey: SXPDYFZKWLTBHG-UHFFFAOYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human GRP(gastrin releasing peptide) receptors stably expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 592.83, ALogP 8.56, HBA 2, HBD 4, PSA 86.02, QED 0.15
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)NC1CCCc2ccccc21
InChIKey: BCUIXRZIPCRVGV-UHFFFAOYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human GRP(gastrin releasing peptide) receptors stably expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 550.75, ALogP 7.73, HBA 2, HBD 4, PSA 86.02, QED 0.18
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)NC1CCc2ccccc2C1
InChIKey: TXFWEAMGTKYDDF-UHFFFAOYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human GRP(gastrin releasing peptide) receptors stably expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 550.75, ALogP 7.21, HBA 2, HBD 4, PSA 86.02, QED 0.19
Compound (SMILES): CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: OGWKCGZFUXNPDA-XQKSVPLYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 824.97, ALogP 3.52, HBA 12, HBD 3, PSA 171.17, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCC(N)CN(CC)CC
InChIKey: UOERQNNPROAOGM-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of secretory PLA2 activity in Naja naja venom enzyme using [3H]oleate labelled membranes at a concentration of 10 uM
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 312.59, ALogP 5.75, HBA 2, HBD 1, PSA 29.26, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(C2(NC(=O)[C@H]3CCC4C5CNC6=CC(=O)CC[C@]6(C)C5CC[C@@]43C)CCCCCC2)cc1
InChIKey: CBUXLBQVPVOWAL-PGXHHHFUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 544.82, ALogP 7.56, HBA 3, HBD 2, PSA 58.2, QED 0.39
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC1(c2ccc(Cl)cc2Cl)CC1
InChIKey: VJYZIBSNSBDTJT-PWCSJVSDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 501.5, ALogP 6.01, HBA 3, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2C[C@@H](O)C1N2C
InChIKey: BGWLJJSQLYVDMU-BZORQXCASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C(O)CCC(NC(=O)c1ccc(NCc2ccc3nnnc(O)c3c2)cc1)C(=O)O
InChIKey: YKORUANEKZOBMT-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P48760
Assay: Binding affinity towards Folyl polyglutamate synthetase (FPGS)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 425.4, ALogP 1.39, HBA 8, HBD 5, PSA 174.63, QED 0.34
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(OC)c(CC=C)c2)c1
InChIKey: OQFHJKZVOALSPV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of COX2 in sheep placental vesicle by enzyme immunoassay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 280.37, ALogP 4.52, HBA 2, HBD 1, PSA 29.46, QED 0.79
Compound (SMILES): CC(C)(C)c1cccc(C(=O)C(F)(F)F)c1
InChIKey: XAZQUPBUJONHAF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 230.23, ALogP 3.73, HBA 1, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2cccc(C(=O)O)n2)s1
InChIKey: AQULIWLSIITFDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 329.32, ALogP -0.47, HBA 8, HBD 3, PSA 165.23, QED 0.63
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1
InChIKey: ABNXKGFLZFSILK-MOPGFXCFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 416.52, ALogP 1.73, HBA 5, HBD 3, PSA 111.63, QED 0.6
Compound (SMILES): CCN(CC)C1CC(c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21
InChIKey: FIJOQRLYVALYIU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate membranes
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 364.32, ALogP 5.92, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: QAOIAICAGBDCEV-BLLLJJGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate membranes
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 308.21, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC1(c2ccc(Cl)cc2)CCCCC1
InChIKey: NBBYAAZSMXQCCA-YQYNSTMXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 509.13, ALogP 6.53, HBA 3, HBD 2, PSA 58.2, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)c2cccc(C(=O)O)n2)cc1Cl
InChIKey: GHLLKKRFLKIVSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 434.84, ALogP -0.02, HBA 7, HBD 4, PSA 199.61, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)c2cccc(C(=O)O)n2)c(Cl)c1Cl
InChIKey: IVKDUEUEOMQWRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 469.28, ALogP 0.63, HBA 7, HBD 4, PSA 199.61, QED 0.49
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C1CCCCC1
InChIKey: NFBYLUZQHQHEEX-UHFFFAOYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human GRP(gastrin releasing peptide) receptors stably expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 516.73, ALogP 7.23, HBA 2, HBD 4, PSA 86.02, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(C2(NC(=O)[C@H]3CCC4C5CNC6=CC(=O)CC[C@]6(C)C5CC[C@@]43C)CCCC2)cc1
InChIKey: HSLBNURTOUIFTB-TZSNOKOGSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 516.77, ALogP 6.78, HBA 3, HBD 2, PSA 58.2, QED 0.47
Compound (SMILES): COc1cc2cc(-c3ccncc3)cnc2cc1OC
InChIKey: GDUOSVIOUNAARR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cccc(C(=O)O)n2)c(Cl)c1
InChIKey: RHIQZEGCJJGTHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned Carbonic anhydrase II (hCA II, cytosolic form).
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 355.76, ALogP 1.33, HBA 5, HBD 3, PSA 139.45, QED 0.76
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2sccc2C1CN1CCCC1
InChIKey: HTWGECPQHCRGFE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity for opioid receptor mu sites
Measurement: Ki = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 409.38, ALogP 4.82, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CC1=C2NCC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)Nc3c(C(F)(F)F)cccc3C(F)(F)F)[C@@]2(C)CCC1=O
InChIKey: NHMZOHFSSLVUJN-SVOZXSLJSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 542.56, ALogP 6.97, HBA 3, HBD 2, PSA 58.2, QED 0.4
Compound (SMILES): CC1=C2NCC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)Nc3c(C(C)(C)C)cccc3C(F)(F)F)[C@@]2(C)CCC1=O
InChIKey: ZRKMLXOVZYKUKU-GGBBMWFCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 530.68, ALogP 7.25, HBA 3, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): C=CCc1ccc(OC)c(-c2ccc(OC)c(CC=C)c2)c1
InChIKey: GDCJELDNRAWYTE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of COX2 in sheep placental vesicle by enzyme immunoassay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 294.39, ALogP 4.83, HBA 2, HBD 0, PSA 18.46, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(C2(NC(=O)[C@H]3CCC4C5CNC6=CC(=O)CC[C@]6(C)C5CC[C@@]43C)CCCCC2)cc1
InChIKey: ZDUXGHLKBYRGNA-FDCCBWRUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 530.8, ALogP 7.17, HBA 3, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): Clc1ccc2cc(-c3ccncc3)cnc2c1
InChIKey: WMECTFBVYBAOOF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.69, ALogP 3.95, HBA 2, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): NC(C(=O)O)c1ccc(C(=O)O)c(O)c1
InChIKey: GXZSAQLJWLCLOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Ability to inhibit mGluR2-alpha induced cAMP formation was determined at BHK cells at 100 Micro M Concentration
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 211.17, ALogP 0.17, HBA 4, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): CC(/C=C/CC1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: PBTJHWPJNWIKLF-QCBIDBMXSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing human Retinoic acid receptor RAR beta
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 352.52, ALogP 6.04, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CC(/C=C/CC1(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1)=C\C(=O)O
InChIKey: BGVPDBYBQCFFGN-KSWQMODOSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing human Retinoic acid receptor RAR beta
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 354.53, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): O=C(CCCCCC(=O)Nc1ccc(Br)cc1C(=O)O)Nc1ccc(Br)cc1C(=O)O
InChIKey: FYNUGOGVAZDOBG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-2 reverse transcriptase
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 556.21, ALogP 5.14, HBA 4, HBD 4, PSA 132.8, QED 0.3
Compound (SMILES): Nc1ccc2c(c1N)C(=O)c1ccccc1C2=O
InChIKey: LRMDXTVKVHKWEK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 238.25, ALogP 1.63, HBA 4, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): CCCc1ccc(O)c(-c2ccc(O)c(CCC)c2)c1
InChIKey: PJBHWFHBOPMXAM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of COX2 in sheep placental vesicle by enzyme immunoassay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 270.37, ALogP 4.67, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc(I)cc1C(=O)O)Nc1ccc(I)cc1C(=O)O
InChIKey: JXLXRTSVLZGABV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-2 reverse transcriptase
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 636.18, ALogP 4.43, HBA 4, HBD 4, PSA 132.8, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CCCCC(=O)Nc2ccc(NC(C)=O)cc2C(=O)O)c(C(=O)O)c1
InChIKey: JBGDRCSZUVDZBW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of HIV-2 reverse transcriptase using rC.dG and [3H]-dGTP as substrates at 100 ug/ml
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.49, ALogP 3.14, HBA 6, HBD 6, PSA 191, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Br)cc1C(=O)O)Nc1ccc(Br)cc1C(=O)O
InChIKey: FMCFADVMOZGQKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of HIV-2 reverse transcriptase using rC.dG and [3H]-dGTP as substrates at 100 ug/mL
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 570.23, ALogP 5.53, HBA 4, HBD 4, PSA 132.8, QED 0.26
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc(Br)cc1C(=O)O)Nc1ccc(Br)cc1C(=O)O
InChIKey: TYRGTVIXSPWJHJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-2 reverse transcriptase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 542.18, ALogP 4.75, HBA 4, HBD 4, PSA 132.8, QED 0.34
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)NC1CCCCC1
InChIKey: SCTCPNNBVHLGJR-UHFFFAOYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human GRP(gastrin releasing peptide) receptors stably expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 502.7, ALogP 6.99, HBA 2, HBD 4, PSA 86.02, QED 0.27
Compound (SMILES): O=C(CCCC(=O)Nc1ccc(Br)cc1C(=O)O)Nc1ccc(Br)cc1C(=O)O
InChIKey: JVSZLRWEDCMENT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-2 reverse transcriptase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 528.15, ALogP 4.36, HBA 4, HBD 4, PSA 132.8, QED 0.4
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC1CCCCC1
InChIKey: AYCLEFWSNCDGRW-UHFFFAOYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human GRP(gastrin releasing peptide) receptors stably expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 502.7, ALogP 6.84, HBA 2, HBD 4, PSA 86.02, QED 0.26
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)N(C)C(Cc1c[nH]c2ccccc12)C(=O)NCC1CCCCC1
InChIKey: FGRMBSZVMILWFP-UHFFFAOYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human GRP(gastrin releasing peptide) receptors stably expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 516.73, ALogP 7.19, HBA 2, HBD 3, PSA 77.23, QED 0.28
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: IXZTVVBIBRTWRH-QGZVFWFLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity for Gonadotropin-releasing hormone receptor in rat pituitary membrane at 10 buserelin as radioligand
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 455.94, ALogP 5.7, HBA 6, HBD 2, PSA 97.52, QED 0.37
Compound (SMILES): Cc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: WZBKGWBHAPBSBF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices (elicited by 15 uM 2-chloroadenosine at adenosine A2 receptor)
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 194.19, ALogP -0.73, HBA 5, HBD 1, PSA 72.68, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)cc1
InChIKey: WYIGXCYBDSWIDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned Carbonic anhydrase II (hCA II, cytosolic form).
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 303.3, ALogP 0.53, HBA 5, HBD 1, PSA 110.43, QED 0.81
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2CCC1N2C
InChIKey: AMIHUYQKNJHXPT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q9GJT6
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus monkey caudate-putamen
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 328.24, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CSc1ccc(NC(=O)CCCCC(=O)Nc2ccc(SC)cc2C(=O)O)c(C(=O)O)c1
InChIKey: YCVKJHWZLCIHFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-2 reverse transcriptase
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 476.58, ALogP 4.66, HBA 6, HBD 4, PSA 132.8, QED 0.27
Compound (SMILES): NS(=O)(=O)c1cccc(N2C(=O)c3cccnc3C2=O)c1
InChIKey: GHWHXMPMISUJJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned Carbonic anhydrase II (hCA II, cytosolic form).
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 303.3, ALogP 0.53, HBA 5, HBD 1, PSA 110.43, QED 0.81
Compound (SMILES): O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(c1ccc(Cl)c(Cl)c1)C1CCNCC1
InChIKey: PPOUETANRCKMLN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-paroxetine displacement.
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 515.28, ALogP 6.2, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): N#Cc1ccc(NC(=O)CCCCC(=O)Nc2ccc(C#N)cc2C(=O)O)c(C(=O)O)c1
InChIKey: QEXQGTRVOMWDKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-2 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.41, ALogP 2.96, HBA 6, HBD 4, PSA 180.38, QED 0.43
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)O)Nc1ccc(C(F)(F)F)cc1C(=O)O
InChIKey: WITPZEVRMWCTET-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-2 reverse transcriptase
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 520.38, ALogP 5.26, HBA 4, HBD 4, PSA 132.8, QED 0.26
Compound (SMILES): Cc1cccc(/C=C/c2ccccc2)n1
InChIKey: SISOFUCTXZKSOQ-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 344.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 195.26, ALogP 3.56, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(c1cccc(Cl)c1)C1CCNCC1
InChIKey: YCJYRVPOLSZPTC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-paroxetine displacement.
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 480.84, ALogP 5.54, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CC2[C@@H](O)CC1N2C
InChIKey: AYJLXYNWMUJZRS-ABHNRTSZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 323.39, ALogP 2.6, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: PNEHBGJVHOWVCT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 307.39, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1ccnc(C(=O)Nc2ccc(Br)cc2C(=O)O)c1
InChIKey: CJZSZJBJLCMUSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-2 reverse transcriptase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 563.16, ALogP 4.51, HBA 5, HBD 4, PSA 145.69, QED 0.35
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CCC1N2C
InChIKey: OVLMCLBVTLFJPW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q9GJT6
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus monkey caudate-putamen
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 326.22, ALogP 3.79, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): N[C@@H](CCCNc1ccccc1[N+](=O)[O-])C(=O)O
InChIKey: MVIPWENCUVOQOF-QMMMGPOBSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity of conversion of radiolabeled arginine to citrulline by isomeric form of nitric oxide synthase Endothelial nitric oxide synthase from cultured bovine aortic endothelial cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP 1.2, HBA 5, HBD 3, PSA 118.49, QED 0.38
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: MRNGFCCVLNCTQA-YTAZJQBPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 641.69, ALogP 7.1, HBA 4, HBD 0, PSA 63.68, QED 0.19
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc2ccccc12
InChIKey: UNJRWDQWFXSFPO-VUCMSXJASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 641.69, ALogP 7.1, HBA 4, HBD 0, PSA 63.68, QED 0.19
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2C1CN1CCCCC1
InChIKey: FHVYBRJOURPHKM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity for opioid receptor mu sites
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 416.49, ALogP 4.86, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): CC(C)(C)NS(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
InChIKey: ORHUDBVJMDPRES-QEGGNFSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 637.82, ALogP 2.71, HBA 8, HBD 3, PSA 160.27, QED 0.27
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(C(F)(F)F)cc3)[nH]c2n(C)c1=O
InChIKey: LJKTYIMVCCWFOK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 324.26, ALogP 1.65, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): O=C(CCCCC(=O)Nc1ccccc1C(=O)O)Nc1ccccc1C(=O)O
InChIKey: WFLXRCUOXLSGPW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-2 reverse transcriptase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.39, ALogP 3.22, HBA 4, HBD 4, PSA 132.8, QED 0.49
Compound (SMILES): C/C=C1/C2C=C(C)CC1c1ccc(O)nc1C2
InChIKey: PTZJKZAGQUPZHZ-JYOAFUTRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Compound was tested for its ability to inhibit acetylcholinesterase (AChE) in rat brain
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 227.31, ALogP 3.34, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): Cc1cccc(NCCC[C@H](N)C(=O)O)c1
InChIKey: YRYYYXGWNKHIFJ-NSHDSACASA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of radiolabeled arginine conversion to citrulline by isomeric form of Inducible nitric oxide synthase from mouse RAW 264.7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.29, ALogP 1.6, HBA 3, HBD 3, PSA 75.35, QED 0.64
Compound (SMILES): Cc1cccc(SCCC[C@H](N)C(=O)O)c1
InChIKey: IGLUMGLMRMKLJE-NSHDSACASA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of radiolabeled arginine conversion to citrulline by isomeric form of Inducible nitric oxide synthase from mouse RAW 264.7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.34, ALogP 2.28, HBA 3, HBD 2, PSA 63.32, QED 0.59
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: AAVVKVVWHPCJSK-CSOJFCJSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 667.72, ALogP 7.61, HBA 4, HBD 0, PSA 63.68, QED 0.17
Compound (SMILES): COc1cccc(OC)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCCNCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: JZNYVCGRZGCBKY-AVKWCDSFSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 550.56, ALogP 2.76, HBA 10, HBD 5, PSA 163.65, QED 0.21
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2O)c(O)c1)c1ccc(O)cc1
InChIKey: FZNVHMDFJAWXTJ-IVAFLUGOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 522.51, ALogP 2.15, HBA 10, HBD 7, PSA 185.65, QED 0.19