lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: CGJZPYBZIFEXJA-IBPRQYQWSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 640.78, ALogP 0.96, HBA 7, HBD 7, PSA 223.34, QED 0.12
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CCCC1
InChIKey: KRYULLMPWHIEHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 413.48, ALogP 4.69, HBA 6, HBD 2, PSA 109.05, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(C(=O)O)n2C1CCCC1
InChIKey: FPIOJWKCVYGQDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.47, ALogP 5.29, HBA 6, HBD 2, PSA 103.26, QED 0.46
Compound (SMILES): NCc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CCCC1
InChIKey: PMZVFSAGPDDIJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 399.5, ALogP 5.05, HBA 6, HBD 2, PSA 91.98, QED 0.49
Compound (SMILES): CCCCCCOc1c(OC)c(OC)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12
InChIKey: WJPCYLUUHQHBPQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 430.45, ALogP 4.55, HBA 8, HBD 3, PSA 118.59, QED 0.33
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccccc1O
InChIKey: ZROKEZLWNZKNSJ-YVMONPNESA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human recombinant NAT1 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 237.31, ALogP 1.88, HBA 4, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): CC(C)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)(C)C
InChIKey: LZNQWTXLCBDEDL-CCDWMCETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 511.66, ALogP 3.58, HBA 5, HBD 4, PSA 116.76, QED 0.35
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CC(C(=O)NO)C1CCC(F)(F)CC1)c1cnc2ccccc2n1
InChIKey: VKGXMQBUCSAHGP-SMBZHLNDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 512.56, ALogP 3.67, HBA 6, HBD 4, PSA 124.44, QED 0.26
Compound (SMILES): Clc1ccc(/C(=C/n2cncn2)OC2CCCCC2)c(Cl)c1
InChIKey: SKAYRDVTMVVMKL-SXGWCWSVSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 10 uM 1S, 3R-ACPD stimulated GTP gamma 35S binding to rat mGluR2 expressed in CHO cells
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 338.24, ALogP 4.89, HBA 4, HBD 0, PSA 39.94, QED 0.75
Compound (SMILES): Cc1cnc(C(C)(O)c2cccc(OCc3ccc4ccccc4c3)c2)s1
InChIKey: CYPNBWUSSUHONU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 ~ 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 375.49, ALogP 5.44, HBA 4, HBD 1, PSA 42.35, QED 0.5
Compound (SMILES): COC(C)(c1cccc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: OXJFHHZLINJDQD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in mouse macrophages.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 375.49, ALogP 5.79, HBA 4, HBD 0, PSA 31.35, QED 0.43
Compound (SMILES): CCC(CC)OC(=O)c1cn(Cc2ccccc2F)c2cc(-c3ccc(NC(C)=O)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: FGWGTCUSAKNWBN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 637.76, ALogP 6.33, HBA 8, HBD 1, PSA 97.94, QED 0.15
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(OC)cc2)nc2n(Cc3ccccc3F)c(C)c(-c3ccc4c(c3)OCO4)c(=O)n12
InChIKey: RSJLRZYIUMODRU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 584.65, ALogP 5.14, HBA 9, HBD 0, PSA 79.46, QED 0.22
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: PPNQEJLSMHORHY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma opioid receptor type 1 in guinea pig brain homogenate with 0.5 nM [3H](+)-PENT
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 482.63, ALogP 4.47, HBA 4, HBD 1, PSA 55.89, QED 0.36
Compound (SMILES): CCCCCn1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIKey: BXGAVTTWVWGFOA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 445.57, ALogP 4.47, HBA 7, HBD 1, PSA 94.28, QED 0.34
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCN1CCC(c2ccccc2)CC1
InChIKey: CPIGEJCBSAFCDU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma opioid receptor type 1 in guinea pig brain homogenate with 0.5 nM [3H](+)-PENT
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 467.61, ALogP 5.14, HBA 3, HBD 1, PSA 52.65, QED 0.37
Compound (SMILES): CCCCc1nn(CC(OCC)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn(C)n2)cc1
InChIKey: IBRWLXXIKMQPHY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 537.67, ALogP 5.07, HBA 9, HBD 0, PSA 92.65, QED 0.22
Compound (SMILES): Oc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)c1
InChIKey: KPDQHNUZQHJLSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 313.36, ALogP 4.51, HBA 3, HBD 2, PSA 61.8, QED 0.58
Compound (SMILES): CCCCc1nn(CC(OC)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RDWXWCVXYMAZDM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 509.61, ALogP 4.67, HBA 8, HBD 1, PSA 103.51, QED 0.28
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(Cl)n2C1CCCC1
InChIKey: KNDIBTBKZBMNBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.9, ALogP 6.24, HBA 5, HBD 1, PSA 65.96, QED 0.44
Compound (SMILES): CCCCc1nn(CCC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PLKYORHAFQIEEY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 485.64, ALogP 5.25, HBA 7, HBD 1, PSA 94.28, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(OC)cc(O)c2c1=O
InChIKey: CUFISTOPGNOINI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the inhibition of Arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 526.67, ALogP 7.84, HBA 7, HBD 3, PSA 109.36, QED 0.13
Compound (SMILES): Clc1cccc(Cl)c1/C(=C/n1cncn1)OCc1ccccc1
InChIKey: RUPAZAIKPULYKU-SXGWCWSVSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 10 uM 1S, 3R-ACPD stimulated GTP gamma 35S binding to rat mGluR2 expressed in CHO cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.22, ALogP 4.76, HBA 4, HBD 0, PSA 39.94, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc(/C(=C/n2cncn2)OC2CCCCCC2)cc1
InChIKey: XNYPFHMVWQVGFJ-BOPFTXTBSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 10 uM 1S, 3R-ACPD stimulated GTP gamma 35S binding to rat mGluR2 expressed in CHO cells
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 351.37, ALogP 4.99, HBA 4, HBD 0, PSA 39.94, QED 0.58
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc([N+](=O)[O-])ccc2O1
InChIKey: MWEHPDAZLSYTLC-JMCQJSRRSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 267.24, ALogP 1.43, HBA 5, HBD 2, PSA 109.9, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(CO[N+](=O)[O-])nn2C2CCCCC2)cc1
InChIKey: NTKUSYKGZFVEAL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition concentration of prostaglandin G/H synthase 1 in human blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.44, ALogP 3.17, HBA 7, HBD 0, PSA 104.33, QED 0.56
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)C2)cc1
InChIKey: OFVSLLMGVJGWPD-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against cloned human beta3-AR (beta-3-adrenergic receptor) in CHO cells
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 513.64, ALogP 1.64, HBA 8, HBD 4, PSA 145.27, QED 0.25
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3cccc4[nH]c5ccccc5c34)C2)cc1
InChIKey: MBYVFRIMCDYULB-KEKNWZKVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against cloned human beta3-AR (beta-3-adrenergic receptor) in CHO cells
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 537.68, ALogP 4.29, HBA 6, HBD 3, PSA 103.89, QED 0.23
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCN1CCN(c2ccccc2)CC1
InChIKey: PADBZSDVJGXWKS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma opioid receptor type 1 in guinea pig brain homogenate with 0.5 nM [3H](+)-PENT
Measurement: Ki = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 440.55, ALogP 3.3, HBA 4, HBD 1, PSA 55.89, QED 0.6
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1
InChIKey: WALJAWMIJWFJHE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 544.63, ALogP 4.36, HBA 6, HBD 1, PSA 82.19, QED 0.32
Compound (SMILES): CCC(CC)NC(=O)N[C@H](C(=O)N1CCCC(C(=O)N2CCCC2)C1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: YPVINWLPXGTOAD-QEFWZQEDSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 680.84, ALogP 1.69, HBA 7, HBD 6, PSA 214.55, QED 0.15
Compound (SMILES): C[C@@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)n1)c1ccccc1
InChIKey: QICPQLFMWYQJGX-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of c-Jun N-terminal kinase 2-alpha 1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 506.58, ALogP 6.2, HBA 6, HBD 2, PSA 67.66, QED 0.33
Compound (SMILES): CCCCCCCCc1noc(/C(=N/O)SCCN(CC)CC)n1
InChIKey: KPWSFHABVRXVSI-ZPHPHTNESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Compound was tested for the concentration required for reversible inhibition of eel acetylcholinesterase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.54, ALogP 4.18, HBA 7, HBD 1, PSA 74.75, QED 0.19
Compound (SMILES): C[C@@H](Nc1nccc(-c2[nH]c(C3CCNCC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIKey: PTPMBQNCXYRTGN-QGZVFWFLSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 492.55, ALogP 6.19, HBA 5, HBD 3, PSA 78.52, QED 0.3
Compound (SMILES): CCCC(CCC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)(C)C
InChIKey: QOXURAUXAXPSPD-YTCPBCGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 567.77, ALogP 5.14, HBA 5, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)(C)C
InChIKey: JLBJKFNEWPIYQA-GMQQYTKMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 539.72, ALogP 4.36, HBA 5, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): NC(=O)C(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C1CCCCC1
InChIKey: NDKYYSFPOCCESP-WAXYSGSMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.58, ALogP 3.4, HBA 5, HBD 3, PSA 118.2, QED 0.45
Compound (SMILES): CC(C)(O)CCC(C[C@H](O)[C@H](Cc1ccccc1F)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIKey: QWILIPYTZQNZQV-ZONZVIQZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 482.56, ALogP 2.51, HBA 6, HBD 4, PSA 138.43, QED 0.33
Compound (SMILES): Clc1ccc(/C(=C/n2cncn2)OC2CCCCCC2)c(Cl)c1
InChIKey: MCFUZENKBROVSI-YVLHZVERSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 10 uM 1S, 3R-ACPD stimulated GTP gamma 35S binding to rat mGluR2 expressed in CHO cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 352.27, ALogP 5.28, HBA 4, HBD 0, PSA 39.94, QED 0.56
Compound (SMILES): Clc1cccc(Cl)c1/C(=C/n1cncn1)OC1CCCCC1
InChIKey: SLMMRAOLVCRZMP-DHDCSXOGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 10 uM 1S, 3R-ACPD stimulated GTP gamma 35S binding to rat mGluR2 expressed in CHO cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 338.24, ALogP 4.89, HBA 4, HBD 0, PSA 39.94, QED 0.75
Compound (SMILES): NC(=O)[C@H](CC1CCCC1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1
InChIKey: KXIJSGOSJGDZGO-PBXXJUDPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 460.58, ALogP 3.4, HBA 5, HBD 3, PSA 118.2, QED 0.43
Compound (SMILES): CNc1ccc(C(=O)N[C@@H](CCP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: UZGMPYWXEGRHGN-STQMWFEESA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Compound was evaluated for its ability to inhibit Glutamate carboxypeptidase-II using N-acetyl-L-aspartyl-[3H]L-glutamate as substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.35, ALogP 0.82, HBA 7, HBD 6, PSA 199.56, QED 0.23
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(C(=O)NC[C@@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIKey: URHATDOBWHTBOV-XMMPIXPASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 572.66, ALogP 3.2, HBA 8, HBD 2, PSA 111.65, QED 0.36
Compound (SMILES): CNc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccccc2)n1
InChIKey: QMCGWRVMZPNHKW-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 327.39, ALogP 4.24, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3n(Cc4ccccc4F)cc(C(=O)OCC)c(=O)n3c2CN(C)Cc2ccccc2)cc1
InChIKey: FOPNJXZLDYHPLA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the cloned human Gonadotropin-releasing hormone receptor was evaluated
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 609.7, ALogP 5.9, HBA 8, HBD 1, PSA 97.94, QED 0.18
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)C2)cc1
InChIKey: VAIAAMJBMMSBQV-IMMUGOHXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against cloned human beta3-AR (beta-3-adrenergic receptor) in CHO cells
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 527.67, ALogP 2.03, HBA 8, HBD 4, PSA 145.27, QED 0.24
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: SZWKGOZKRMMLAJ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Activity at human RARalpha ligand binding domain expressed in COS7 cells co-transfected with Gal4-DBD assessed as transcriptional activation after 16 hrs by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 351.45, ALogP 4.99, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCCCN(C)Cc1c(-c2ccc(OC)cc2)nc2n(Cc3ccccc3F)c(C)c(-c3ccc4c(c3)OCO4)c(=O)n12
InChIKey: OIPJFXCVPBOEOT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 582.68, ALogP 6.3, HBA 8, HBD 0, PSA 70.23, QED 0.19
Compound (SMILES): O=S(=O)(c1cccc2nsnc12)N1CCC(NC[C@H](O)COc2cccc3[nH]c(O)nc23)CC1
InChIKey: BQXXTJFRZLJTJP-AWEZNQCLSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against cloned human beta3-AR (beta-3-adrenergic receptor) in CHO cells
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 504.59, ALogP 1.46, HBA 10, HBD 4, PSA 153.56, QED 0.28
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3n(Cc4ccccc4F)cc(C(=O)OC(CC)CC)c(=O)n3c2CN2CCCC2)cc1
InChIKey: FPBXHRFWEYODKI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the cloned human Gonadotropin-releasing hormone receptor was evaluated
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 601.72, ALogP 6.03, HBA 8, HBD 1, PSA 97.94, QED 0.2
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)C1c2ccccc2-c2ccccc21
InChIKey: QCKWKKZGPZWWFN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 494.47, ALogP 5.82, HBA 3, HBD 1, PSA 35.58, QED 0.42
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O
InChIKey: CVJYJKRPDVXLEY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 494.42, ALogP 5.15, HBA 4, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): CNC(=O)C(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C)C(C)C
InChIKey: MHKGHZGLNHGIDZ-UFYCRDLUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 538.59, ALogP 1.53, HBA 6, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): CCCCc1nn(CC(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OAFUQLPTEOVNTI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 461.53, ALogP 2.85, HBA 9, HBD 1, PSA 120.58, QED 0.36
Compound (SMILES): CCCCc1nn(CC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KSYXTMPKBPJYGK-IXVHCMBASA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 551.7, ALogP 5.07, HBA 8, HBD 1, PSA 111.35, QED 0.29
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)C(N)=O)C(C)C)C(C)C)cc1
InChIKey: JBHVUGQQJJWYDN-FHWLQOOXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase was determined
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 524.57, ALogP 1.27, HBA 6, HBD 3, PSA 147.9, QED 0.37
Compound (SMILES): NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C1CCCC1
InChIKey: SFIKIQGRMIWSKG-APTRMMRNSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 446.55, ALogP 3.01, HBA 5, HBD 3, PSA 118.2, QED 0.47
Compound (SMILES): COc1cc(OC)c2cc(-c3ccncc3)cnc2c1
InChIKey: HBXDLZBPKJEWHZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): COc1ccc(CNc2nccc(-c3[nH]c(-c4ccccc4)nc3-c3ccccc3)n2)cc1
InChIKey: YLSFSAKXSQLGSF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.52, ALogP 5.82, HBA 5, HBD 2, PSA 75.72, QED 0.34
Compound (SMILES): Nc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccccc2)n1
InChIKey: GOUYNVPPUCUZSS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 313.36, ALogP 3.78, HBA 4, HBD 2, PSA 80.48, QED 0.6
Compound (SMILES): Fc1ccc(-c2[nH]c(C3CCNCC3)nc2-c2ccncc2)cc1
InChIKey: IXHWMGAFLNPNII-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 322.39, ALogP 3.74, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): Fc1ccc(-c2[nH]c(C3CCCCC3)nc2-c2ccncc2)cc1
InChIKey: VPVLUCZRDCBSCN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 321.4, ALogP 5.33, HBA 2, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): C=C(CCC12CCC(C(=O)O)(O1)C(O)(C(=O)O)C(C(=O)O)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: MVNWFYPUAWTOKN-YJDHHYLPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: In vitro inhibitory activity against Candida albicans squalene synthase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 506.5, ALogP 1.76, HBA 8, HBD 4, PSA 176.89, QED 0.25
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIKey: SXQLWNOERMLQGM-VBKFSLOCSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 511.99, ALogP 4.21, HBA 6, HBD 4, PSA 115.04, QED 0.32
Compound (SMILES): CCN1CCN(C(=O)c2cc(C)c(/C=C3\C(=O)Nc4ncnc(Nc5ccc(F)c(Cl)c5)c43)[nH]2)CC1
InChIKey: IKPVHBRKTATKGA-VBKFSLOCSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 509.97, ALogP 3.92, HBA 6, HBD 3, PSA 106.25, QED 0.45
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: XNKLLVCARDGLGL-JGVFFNPUSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin with excitation at 280 nm after 2 hrs by spectrofluorimetric analysis
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 224.22, ALogP -0.71, HBA 5, HBD 2, PSA 84.32, QED 0.65
Compound (SMILES): COC(=O)[C@@H]1CCCN1Cc1ccc(CN2CCN(c3ccccc3OC)CC2)s1
InChIKey: WSVLBNNZDIDXTO-NRFANRHFSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from COS cells membranes expressing human Alpha-1B adrenergic receptor
Measurement: Ki = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 429.59, ALogP 3.22, HBA 7, HBD 0, PSA 45.25, QED 0.63
Compound (SMILES): O=C(N[C@H]1CSCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: VBBJIIXIIXRQOK-PGRDOPGGSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 567.57, ALogP 3.29, HBA 10, HBD 6, PSA 190.69, QED 0.18
Compound (SMILES): O=C(N[C@H]1CS(=O)(=O)CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XBPFVZLERGRBPY-PGRDOPGGSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 599.57, ALogP 1.97, HBA 11, HBD 6, PSA 224.83, QED 0.17
Compound (SMILES): O=C(N[C@H]1CCCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MDRQBBNTQCZOBR-WMZHIEFXSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 549.53, ALogP 3.73, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NC(C)(C)C)sc2c1
InChIKey: FIVXJBFMVDAATB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 416.93, ALogP 5.43, HBA 4, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): COc1ccc2c(c1)CCC(NCCc1ccc(OC)c(OC)c1)C2Cc1ccccc1
InChIKey: GDPUSTXHHZCBIA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity for human Neuropeptide Y receptor type 5 in HEK293 cells
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 431.58, ALogP 5.19, HBA 4, HBD 1, PSA 39.72, QED 0.51
Compound (SMILES): Cc1cc(C(=O)N2CCN(C)CC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: FNFNGVSJMJREKW-PTNGSMBKSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.95, ALogP 3.53, HBA 6, HBD 3, PSA 106.25, QED 0.48
Compound (SMILES): O=C(NCc1ccco1)c1ccc([N+](=O)[O-])o1
InChIKey: ZGMGSSRLZJYOKH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.18, ALogP 1.71, HBA 5, HBD 1, PSA 98.52, QED 0.64
Compound (SMILES): CN1C2CCC1C(C(=O)NCCCCCCNC(=O)C1C(c3ccc(Cl)cc3)CC3CCC1N3C)C(c1ccc(Cl)cc1)C2
InChIKey: YDRFQAANTRDVRU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Compound was tested for inhibition of [125I]RTI-55 binding to Serotonin transporter in HEK cells
Measurement: Ki = 102.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 639.71, ALogP 6.62, HBA 4, HBD 2, PSA 64.68, QED 0.27
Compound (SMILES): CN1C2CCC1C(C(=O)NCCCCCCCCNC(=O)C1C(c3ccc(Cl)cc3)CC3CCC1N3C)C(c1ccc(Cl)cc1)C2
InChIKey: HNCXDNKKOJCVCN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Compound was tested for inhibition of [125I]RTI-55 binding to Serotonin transporter in HEK cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 667.77, ALogP 7.4, HBA 4, HBD 2, PSA 64.68, QED 0.22
Compound (SMILES): CN1C2CCC1C(C(=O)NCCCCNC(=O)C1C(c3ccc(Cl)cc3)CC3CCC1N3C)C(c1ccc(Cl)cc1)C2
InChIKey: AHXRAUZDJFQCSL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Compound was tested for inhibition of [125I]RTI-55 binding to Serotonin transporter in HEK cells
Measurement: Ki = 3135.7 nM (pChEMBL 5.5)
Descriptors: MW 611.66, ALogP 5.84, HBA 4, HBD 2, PSA 64.68, QED 0.35
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: ZEOHVQFWFVMPGM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CO)cs2)CC1
InChIKey: FHHPURZYJUQVBM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from COS cells membranes expressing human Alpha-1B adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.5, ALogP 3.35, HBA 5, HBD 1, PSA 35.94, QED 0.87
Compound (SMILES): O=C(O)C1OC(CCCCCCc2ccccc2)OC(C(=O)O)C1(O)C(=O)O
InChIKey: RLTNCXSRFAWEKT-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: In vitro inhibitory activity against Candida albicans squalene synthase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.39, ALogP 1.27, HBA 6, HBD 4, PSA 150.59, QED 0.43
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(O)c(OC)c(O)c3)[nH]c2n(CCC)c1=O
InChIKey: MMJYQLHNQCSWJW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 374.4, ALogP 1.79, HBA 8, HBD 3, PSA 122.37, QED 0.6
Compound (SMILES): NS(=O)(=O)C(F)(F)F
InChIKey: KAKQVSNHTBLJCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of purified human erythrocyte carbonic anhydrase II
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 149.09, ALogP -0.21, HBA 2, HBD 1, PSA 60.16, QED 0.52
Compound (SMILES): O=C1Nc2ncnc(Nc3ccc(F)c(Cl)c3)c2/C1=C/c1ccc(C(=O)NCCN2CCOCC2)[nH]1
InChIKey: YXYOPRGOSTYKLY-WJDWOHSUSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 511.95, ALogP 2.9, HBA 7, HBD 4, PSA 124.27, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(Br)s2)CC1
InChIKey: IGPCTLTXCPFDIO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from COS cells membranes expressing human Alpha-1B adrenergic receptor
Measurement: Ki = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 367.31, ALogP 3.84, HBA 4, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(C=O)s2)CC1
InChIKey: NZGIGUXZZCUKJN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from COS cells membranes expressing human Alpha-1B adrenergic receptor
Measurement: Ki = 1878 nM (pChEMBL 5.730000019073486)
Descriptors: MW 316.43, ALogP 2.89, HBA 5, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)s2)CC1
InChIKey: INRFQTYFEDZXNB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from COS cells membranes expressing human Alpha-1B adrenergic receptor
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 427.61, ALogP 4.37, HBA 5, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(N)=O)C(C)(C)C)[C@H](C)N(O)C=O
InChIKey: ZWYFAUSBUXUGKC-QJPTWQEYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 315.41, ALogP 0.9, HBA 4, HBD 3, PSA 112.73, QED 0.35
Compound (SMILES): O=C(N[C@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-PGRDOPGGSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: GBGNTWNIJJNICS-LJHGKCNASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding activity against Endothelin B receptor 0f Porcine cerebellum membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 584.67, ALogP 0.34, HBA 6, HBD 7, PSA 198.59, QED 0.24
Compound (SMILES): C(=C/c1ccccn1)\c1ccccn1
InChIKey: HKEOCEQLCZEBMK-BQYQJAHWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 182.23, ALogP 2.65, HBA 2, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): Clc1ccc(-c2csc(Nc3ccccc3)n2)cc1
InChIKey: UZQXZHWTESUSBX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 286.79, ALogP 5.21, HBA 3, HBD 1, PSA 24.92, QED 0.71
Compound (SMILES): CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)N(O)C=O
InChIKey: BGNATPVKWHRROW-QLFBSQMISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.56, ALogP 2.9, HBA 6, HBD 3, PSA 111.63, QED 0.31
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c1C
InChIKey: DYAPCMBXNXESMW-ATVHPVEESA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 526.02, ALogP 4.52, HBA 6, HBD 4, PSA 115.04, QED 0.31
Compound (SMILES): CNC(=O)c1ccc(CN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2)cc1
InChIKey: ZJSOFJRIJVTWTE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 484.56, ALogP 2.49, HBA 6, HBD 2, PSA 97.88, QED 0.58
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: RUIMBWGGEYKRPS-RFYBCTDESA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 538.5, ALogP -0.3, HBA 10, HBD 6, PSA 217.35, QED 0.16
Compound (SMILES): CCC(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1
InChIKey: BRBJBKGSGUBGLP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Concentration inhibiting thymidylate synthase enzyme of Lactobacillus casei
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.49, ALogP 1.37, HBA 9, HBD 5, PSA 207.3, QED 0.29
Compound (SMILES): CCCOC(=O)Oc1nc(-c2ccccc2)sc1CCC
InChIKey: HLDFRGGMHXZOIZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for the inhibition of 5-lipoxygenase (5-lo) in homogenized rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 305.4, ALogP 4.69, HBA 5, HBD 0, PSA 48.42, QED 0.73
Compound (SMILES): CCc1c(CN2CCC(Oc3cc(OC)c(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)cc3F)CC2)c(C)cc(C)[n+]1[O-]
InChIKey: FVEMLZOMNFSTQP-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 646.76, ALogP 5.45, HBA 7, HBD 0, PSA 98.49, QED 0.24
Compound (SMILES): CCc1c(CN2CCC(Oc3ccc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)c(OC)c3)CC2)c(C)cc(C)[n+]1[O-]
InChIKey: UMYSZUCCPHMZDA-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 628.77, ALogP 5.31, HBA 7, HBD 0, PSA 98.49, QED 0.25
Compound (SMILES): Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c21
InChIKey: JHZHWAOFJSCIEJ-XHPQRKPJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 602.7, ALogP 4.41, HBA 8, HBD 4, PSA 129.2, QED 0.18
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c21
InChIKey: MDCWIVYFXQKDOP-HAHDFKILSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.62, ALogP 4.22, HBA 8, HBD 3, PSA 130.06, QED 0.27
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c21
InChIKey: CBRVEUABHHKTIL-ULJHMMPZSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 559.63, ALogP 4.82, HBA 7, HBD 3, PSA 117.17, QED 0.26
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(OC(F)(F)F)c2)c1)C(F)(F)F
InChIKey: RVERDNBQXIQXID-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP (unknown origin)-mediated [3H]cholesteryl ester transfer from HDL donor particles to LDL acceptor particles
Measurement: IC50 = 29998.53 nM (pChEMBL 4.519999980926514)
Descriptors: MW 587.41, ALogP 7.54, HBA 5, HBD 1, PSA 51.16, QED 0.24
Compound (SMILES): CCOC(=O)c1sc(-c2ccccc2)nc1O
InChIKey: QKRYFBKKMLYRHO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 249.29, ALogP 2.69, HBA 5, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): COC(=O)Cc1sc(-c2ccccc2)nc1O
InChIKey: DYGFIJMLWMLUGK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase (5-lo) in intact rat polymorphonuclear leukocyte RPMNL
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 249.29, ALogP 2.23, HBA 5, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): CN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1ccc2nc(N)nc(N)c2c1
InChIKey: MBAXRIPJWOAPEZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 452.47, ALogP 1.48, HBA 8, HBD 5, PSA 184.76, QED 0.32
Compound (SMILES): CC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1.[Na+]
InChIKey: WORCCYVLMMTGFR-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as PGE2 biosynthesis after 24 hrs by EIA
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 246.31, ALogP 2.79, HBA 2, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@H](C)C[C@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: DFKDOZMCHOGOBR-BGEQXGFOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: In vitro inhibitory activity against Candida albicans squalene synthase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 690.74, ALogP 2.88, HBA 11, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNC(=O)CCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: MHGTZHZAQAFNNE-DUQWPARQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Tested for the biological activity and selectivity against NK-2 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 936.19, ALogP 0.14, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCNC(=O)CCC(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: WGEKOVQGZROQRH-FVXJUOQQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Tested for the biological activity and selectivity against NK-2 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 951.16, ALogP -1.91, HBA 11, HBD 10, PSA 331.5, QED 0.04
Compound (SMILES): Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1/C=C1\C(=O)N(C)c2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: VZVRWQGDDKSERZ-LGMDPLHJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 540, ALogP 3.23, HBA 7, HBD 3, PSA 115.48, QED 0.39
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(Cc3ccccc3)cc2)c1)C(F)(F)F
InChIKey: IHIYFJDDNDBOQX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 593.54, ALogP 8.24, HBA 4, HBD 1, PSA 41.93, QED 0.17
Compound (SMILES): CCCc1c(OCc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(=O)c2ccccc2)c1O
InChIKey: XEODKJBBFMCWBV-HAHDFKILSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 489.62, ALogP 5.64, HBA 6, HBD 2, PSA 75.63, QED 0.24