lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccnc1
InChIKey: GVTHEAKCIMBDCQ-SDHOMARFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 19360 nM (pChEMBL 4.710000038146973)
Descriptors: MW 501.59, ALogP 2.01, HBA 6, HBD 4, PSA 137.65, QED 0.35
Compound (SMILES): CN1CCC(O)(c2cn(-c3ccnc(NC4CCCC4)n3)c(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIKey: NTPLIHVIDFWRGV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human cytochrome P450 1A2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 486.54, ALogP 4.62, HBA 7, HBD 2, PSA 79.1, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3c([nH]c4ccccc34)C2)CC1
InChIKey: IHQJQJGQVPNKSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 389.5, ALogP 3.74, HBA 4, HBD 1, PSA 48.57, QED 0.74
Compound (SMILES): CCOc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: BXYKBEDSUVJZNR-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 466.56, ALogP 2.6, HBA 5, HBD 3, PSA 125.58, QED 0.35
Compound (SMILES): COc1cccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2)c1
InChIKey: SDNGWSCTWDAUBE-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 478.57, ALogP 2.73, HBA 5, HBD 3, PSA 125.58, QED 0.34
Compound (SMILES): CCCCCCCc1ccc2c(c1)C=C(CN(O)C(N)=O)CO2
InChIKey: ZVLVTOCEPANPQW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 318.42, ALogP 3.75, HBA 3, HBD 2, PSA 75.79, QED 0.44
Compound (SMILES): CC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: GLFMNGMSGIXJAK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 311.34, ALogP 3.49, HBA 4, HBD 1, PSA 59, QED 0.69
Compound (SMILES): O=C(O)C[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: NPZOIISFQXTCQN-KDOFPFPSSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity was tested against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 407.29, ALogP 3.53, HBA 4, HBD 4, PSA 115.06, QED 0.39
Compound (SMILES): O=C(NCc1ccccc1)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: CEFNSSXWJKNYCE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 402.45, ALogP 4.86, HBA 4, HBD 2, PSA 71.03, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: QKSNUAVDJOQQGK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.42, ALogP 5.18, HBA 4, HBD 2, PSA 71.03, QED 0.47
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1C2C[C@H]3C[C@@H](C2)C[C@@H]1C3
InChIKey: GOJXTKYLQRQDGD-BDHQYJNSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 5560 nM (pChEMBL 5.25)
Descriptors: MW 558.72, ALogP 2.92, HBA 5, HBD 4, PSA 124.76, QED 0.38
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: USGGMEBKJSOXKM-SCGIPALHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 558.72, ALogP 3.07, HBA 5, HBD 4, PSA 124.76, QED 0.38
Compound (SMILES): CCN(CC)CC1CC(=O)c2c(n(C)c3ccccc23)C1
InChIKey: QFCOCPQCMWDBNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was measured for the inhibition of [3H]ketanserin binding to rat frontal cortex membrane (5-HT2A receptor)
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 284.4, ALogP 3.27, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): O=C1CC(CN2CCOCC2)Cc2[nH]c3ccccc3c21
InChIKey: WMHDJYIJHLDOPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was measured for the inhibition of [3H]ketanserin binding to rat frontal cortex membrane (5-HT2A receptor)
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 2.25, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): CCOC(=O)CNC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: SUINSFHKXYSEPL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 398.42, ALogP 3.22, HBA 6, HBD 2, PSA 97.33, QED 0.42
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: BKGPGDSCCKKTNT-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 466.56, ALogP 2.55, HBA 5, HBD 2, PSA 116.79, QED 0.41
Compound (SMILES): C=CCNC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: KFNDCACNUFPHGC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 352.39, ALogP 3.84, HBA 4, HBD 2, PSA 71.03, QED 0.47
Compound (SMILES): CNC(=O)N(O)CC1=Cc2cc(Oc3ccc(F)cc3)ccc2OC1
InChIKey: SOEOWQASEQWFFZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 344.34, ALogP 3.42, HBA 4, HBD 2, PSA 71.03, QED 0.66
Compound (SMILES): CCOc1ccc2c(-c3c(-c4cccc(C)n4)nn4c3CCC4)ccnc2c1
InChIKey: SGMXHEIWJQTVMJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against TGF-beta type I receptor
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 370.46, ALogP 4.81, HBA 5, HBD 0, PSA 52.83, QED 0.52
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: FNXVFVIKVBLUPH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striatal homogenate
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 317.43, ALogP 3.08, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(O)cc4c3)C2=O)c1
InChIKey: GPOFUALKQOPBLY-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.51, ALogP 1.91, HBA 5, HBD 4, PSA 136.58, QED 0.34
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2[nH]c3ccccc3c21
InChIKey: SPBXLWNNWOLJEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was measured for the inhibition of [3H]ketanserin binding to rat frontal cortex membrane (5-HT2A receptor)
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 417.48, ALogP 5.07, HBA 4, HBD 1, PSA 62.13, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIKey: LHMZQSRTRFVDLD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 404.5, ALogP 3.9, HBA 6, HBD 0, PSA 77.74, QED 0.52
Compound (SMILES): CCSc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIKey: CXFUMQXKEITWKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.5, ALogP 5.22, HBA 5, HBD 0, PSA 43.6, QED 0.46
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(Cc3ccsc3)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: HNEAWVZXDQKQPL-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 548.69, ALogP 4.19, HBA 6, HBD 2, PSA 116.79, QED 0.24
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c1
InChIKey: RMTMXOQMCOBFOY-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 456.95, ALogP 2.86, HBA 4, HBD 3, PSA 116.35, QED 0.39
Compound (SMILES): CCCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(C34CC5CC(CC3C5)C4)nc21
InChIKey: KWTCMZRWMFFRBW-MJOKBVDLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity towards Adenosine A1 receptor using N6-[3H]cyclohexyladenosine in guinea pig forebrain membranes
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 367.5, ALogP 3.68, HBA 3, HBD 1, PSA 64.59, QED 0.88
Compound (SMILES): CCC(Cc1ccc(OC)c(CCCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: TYVNBJSZYWXLCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor delta expressed in CHO-K1 cells
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 394.43, ALogP 5.54, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)CCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: SXPBKUBQICKJQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor gamma expressed in KRP-297 cells
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 408.42, ALogP 5.18, HBA 3, HBD 1, PSA 63.6, QED 0.58
Compound (SMILES): CCCCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: HVFLCVYXHRKXGN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Concentration of compound that affords half-maximum transactivation of human Peroxisome proliferator activated receptor gamma in CHO-K1 cells was determined in vitro
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.46, ALogP 5.08, HBA 3, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccon4)s3)C2=O)c1
InChIKey: UPZCVHMIYOGCHJ-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki = 2219 nM (pChEMBL 5.650000095367432)
Descriptors: MW 461.53, ALogP 1.47, HBA 8, HBD 4, PSA 162.61, QED 0.31
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIKey: ONHHMRCXRCJFAN-GSDHBNRESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 506.65, ALogP 2.43, HBA 5, HBD 4, PSA 124.76, QED 0.42
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2ccccc12
InChIKey: IABHSDAIYWDTNI-GOBOWQCMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 578.71, ALogP 4.39, HBA 5, HBD 4, PSA 124.76, QED 0.23
Compound (SMILES): CCN([C@H]1CCN(Cc2cccc(C(=N)N)c2)C1=O)S(=O)(=O)c1ccc2ccc(OC)cc2c1
InChIKey: KUYFSDVFEZFXRY-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 480.59, ALogP 2.94, HBA 5, HBD 2, PSA 116.79, QED 0.38
Compound (SMILES): COCCN(C)c1nc(N)c(CN)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: GMBQUUCZMIXCEQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome cytochrome P450 3A4
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 356.26, ALogP 2.57, HBA 6, HBD 2, PSA 90.29, QED 0.83
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4cc(C(=N)N)ccc4NC(C)=O)C3=O)cc2c1
InChIKey: XGLNNPQGQSORDQ-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 523.62, ALogP 2.51, HBA 6, HBD 3, PSA 145.89, QED 0.31
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc(O)cc2)CCC3)n1
InChIKey: QNZSQJBDZIOEAN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 291.35, ALogP 3.57, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1c1ccccc1
InChIKey: AGWZVHUGWRALAD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 388.42, ALogP 4.77, HBA 4, HBD 2, PSA 85.02, QED 0.49
Compound (SMILES): CC1Oc2ccc(Oc3ccccc3)cc2C=C1CN(O)C(N)=O
InChIKey: FIGIZBVLAXGLJQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 326.35, ALogP 3.41, HBA 4, HBD 2, PSA 85.02, QED 0.67
Compound (SMILES): Cc1nc(O)c(C#N)c2c1CCCC2
InChIKey: UELWLLSJFNZKKZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 188.23, ALogP 1.85, HBA 3, HBD 1, PSA 56.91, QED 0.68
Compound (SMILES): COc1cc(C(=O)O)ccc1O
InChIKey: WKOLLVMJNQIZCI-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 168.15, ALogP 1.1, HBA 3, HBD 2, PSA 66.76, QED 0.69
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(Cc3ccccn3)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: XGFMLZFAPRIIRL-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 543.65, ALogP 3.52, HBA 6, HBD 2, PSA 129.68, QED 0.25
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(Cc3cccs3)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: PFOXVVFRJCZIDL-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 548.69, ALogP 4.19, HBA 6, HBD 2, PSA 116.79, QED 0.24
Compound (SMILES): CC(C)c1cccc(-c2nn3c(c2-c2ccnc4ccccc24)CCC3)n1
InChIKey: MYNYRQXACWERLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 354.46, ALogP 5.23, HBA 4, HBD 0, PSA 43.6, QED 0.51
Compound (SMILES): COc1ccc(-c2c(-c3cccc(C)n3)nn3c2CCC3)cc1
InChIKey: KDTGGLVKRRYDIW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 305.38, ALogP 3.88, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha transfected in HEK293 cells
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)C2=O)c1
InChIKey: WXZIYNDDAWDJNV-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 464.55, ALogP 2.84, HBA 5, HBD 3, PSA 125.58, QED 0.35
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(Cl)cc4c3)C2=O)c1
InChIKey: HPFDKVVIHIMWJC-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.95, ALogP 2.86, HBA 4, HBD 3, PSA 116.35, QED 0.39
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KKLJGAZXRLWHMB-UFYCRDLUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.5, ALogP 0.47, HBA 5, HBD 4, PSA 138.75, QED 0.49
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2ccccc12
InChIKey: ZKUFUBSWAQIBLU-BKHJTQGXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 550.66, ALogP 3.77, HBA 5, HBD 4, PSA 124.76, QED 0.25
Compound (SMILES): CCOC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: BXQUHZRMBBJMQI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Concentration of compound that affords half-maximum transactivation of human Peroxisome proliferator activated receptor gamma in CHO-K1 cells was determined in vitro
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 425.4, ALogP 3.68, HBA 4, HBD 2, PSA 84.86, QED 0.64
Compound (SMILES): c1cn(CC2CCCCC2)cn1
InChIKey: KMPWYLDBCZNFAK-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition Assay: To gain insight into the selectivity of the synthetic compounds for inhibition of other CYPs, we examined the major CYPs present in human liver. Prior to these studies we showed that the nicotine analogs were quite metabolically stable in the presence of mouse or rat or human liver microsomes (i.e., T1/2>60 mins). That the nicotine analogs showed low or no inhibitory activity against other CYPs suggests that the inhibitors examined selectively inhibited CYP2A6. A typical incubation mixture (final volume 0.25 mL) contained 50 mM Tris or KPhos buffer (pH 7.5), 0.5 mM NADP+, 2.0 mM G6P, 1 U of G6P dehydrogenase and 0.6 mg DETAPAC and the inhibitor was added last to minimize interaction with the protein. After mixing on ice, the reaction was initiated by the addition of substrate and incubated at 37Â° C. with shaking in air. Organic extracts were analyzed by fluorescence (for fluorometric substrates) or injected onto a Hitachi L-7100 system equipped with a Hitachi L-7400 UV detector.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 164.25, ALogP 2.46, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(Cc4ccccc4)cc3)C2=O)c1
InChIKey: BENNFWFIHBQCIH-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 462.58, ALogP 2.64, HBA 4, HBD 3, PSA 116.35, QED 0.35
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(Oc3ccc(F)cc3)ccc2OC1
InChIKey: SRDYWARPTRRGIS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 330.31, ALogP 3.16, HBA 4, HBD 2, PSA 85.02, QED 0.67
Compound (SMILES): CCCCCCOc1ccc2c(c1)C=C(CN(O)C(N)=O)CO2
InChIKey: HVXJPWACPZJWIP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 320.39, ALogP 3.19, HBA 4, HBD 2, PSA 85.02, QED 0.44
Compound (SMILES): CCNC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: WHTMYCKABDGZJG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 340.38, ALogP 3.68, HBA 4, HBD 2, PSA 71.03, QED 0.64
Compound (SMILES): Cc1cccc(-c2n[nH]cc2-c2ccc(O)cc2)n1
InChIKey: YOLJORSLLBNCFO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase production in mink lung cells (p3TP Lux)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 251.29, ALogP 3.15, HBA 3, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): CNC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: ADEXLPGNFPLCCW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-Lipoxygenase was measured by reduction of (LTB-4) formed in guinea pig polymorphonuclear leukocytes (PMN's)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 326.35, ALogP 3.29, HBA 4, HBD 2, PSA 71.03, QED 0.67
Compound (SMILES): NC(=S)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: CHIISUNKGCYISU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 328.39, ALogP 3.19, HBA 4, HBD 2, PSA 67.95, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc3c(c2)C=C(CN(O)C(N)=O)CO3)cc1
InChIKey: PLFNZRPEZMNURP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 368.43, ALogP 4.32, HBA 4, HBD 2, PSA 85.02, QED 0.62
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(OCCCc3ccccc3)ccc2OC1
InChIKey: SDMFOFXWPYUZSS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 354.41, ALogP 3.24, HBA 4, HBD 2, PSA 85.02, QED 0.45
Compound (SMILES): O=C(NS(=O)(=O)O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: QGSSQLNPFKBDSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II (hCA II)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 298.27, ALogP -0.38, HBA 5, HBD 3, PSA 129.64, QED 0.65
Compound (SMILES): CN(O)C(=O)C1=Cc2cc(OCc3ccccc3)ccc2OC1
InChIKey: UTPKHPOITVMUBJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 311.34, ALogP 2.89, HBA 4, HBD 1, PSA 59, QED 0.7
Compound (SMILES): NS(=O)(=O)NC(=O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: KVGMCCBSDWQXIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I (hCA I)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 297.29, ALogP -0.98, HBA 5, HBD 3, PSA 135.43, QED 0.66
Compound (SMILES): OCCN1CCN(C2Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: YHNPEPCGBKSLOS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striatal homogenate
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 347.46, ALogP 2.44, HBA 5, HBD 1, PSA 31.64, QED 0.92
Compound (SMILES): C=C(C)C1CCC(C)=CC1c1c(O)cc(C2(CCCCCC)CC2(Cl)Cl)cc1O
InChIKey: WSOQRILWMPFFKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity for Cannabinoid receptor 2 by the ability to displace radiolabeled CP-55940 from mouse spleen synaptosomes
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 437.45, ALogP 7.9, HBA 2, HBD 2, PSA 40.46, QED 0.25
Compound (SMILES): Nc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: KMXFOTQAKQWIOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 351.8, ALogP 4.08, HBA 6, HBD 4, PSA 104.54, QED 0.41
Compound (SMILES): N=C(N)c1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1
InChIKey: OODAGDGRUVEJKE-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 470.58, ALogP 1.76, HBA 7, HBD 4, PSA 155.26, QED 0.23
Compound (SMILES): COc1nccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)s2)n1
InChIKey: IPTDWSONQGTYHA-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 486.58, ALogP 1.58, HBA 8, HBD 3, PSA 151.36, QED 0.32
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccncc4)s3)C2=O)c1
InChIKey: UOAUNXSBPSBSQS-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 455.57, ALogP 2.17, HBA 6, HBD 3, PSA 129.24, QED 0.37
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1
InChIKey: REXYZGPCWMZGJE-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 455.57, ALogP 2.17, HBA 6, HBD 3, PSA 129.24, QED 0.37
Compound (SMILES): COc1ccc(-n2nc3c(N)nc4c(N)cccc4n3c2=O)cc1
InChIKey: JNRCICWEAQCTEH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal membranes
Measurement: Ki = 1049 nM (pChEMBL 5.980000019073486)
Descriptors: MW 322.33, ALogP 1.21, HBA 8, HBD 2, PSA 113.46, QED 0.54
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)n(-c3ccc([N+](=O)[O-])cc3)nc12
InChIKey: WUITWLXZVHPCHU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Effective concentration for inhibition of NECA-stimulated [35S]GTP-gamma-S, binding at human adenosine A3 receptor expressed in CHO cells
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 323.27, ALogP 1.23, HBA 7, HBD 1, PSA 115.3, QED 0.44
Compound (SMILES): Fc1ccc(-c2nn3c(c2-c2ccnc4ccccc24)CCC3)nc1
InChIKey: IKJMJDPMGHFSNH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 330.37, ALogP 4.25, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc(O)c(C(=N)N)c4)C3=O)cc2c1
InChIKey: HWDPXYCOPKIFNO-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 468.54, ALogP 1.92, HBA 6, HBD 4, PSA 145.81, QED 0.31
Compound (SMILES): C=C(C)C1CCC(C)=CC1c1c(O)cc(C2(CCCCCC)CC2)cc1O
InChIKey: ZAIIZDMGLNYKSN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity for Cannabinoid receptor 2 by the ability to displace radiolabeled CP-55940 from mouse spleen synaptosomes
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 368.56, ALogP 7.12, HBA 2, HBD 2, PSA 40.46, QED 0.38
Compound (SMILES): N=C(N)c1ccc(F)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1
InChIKey: BVWKXDHOFZQTMX-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.56, ALogP 2.31, HBA 6, HBD 3, PSA 129.24, QED 0.36
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccon4)s3)C2=O)c1
InChIKey: GTGQWRBUKGBBTL-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 445.53, ALogP 1.77, HBA 7, HBD 3, PSA 142.38, QED 0.37
Compound (SMILES): OCCN1CCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: IKILHTNIHYFIHG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striatal homogenate
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 363.91, ALogP 2.96, HBA 5, HBD 1, PSA 31.64, QED 0.91
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2ncccc12
InChIKey: ILQSLTUQSMPDTH-NAYUSWPISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 579.7, ALogP 3.78, HBA 6, HBD 4, PSA 137.65, QED 0.24
Compound (SMILES): O=C(O)CC(O)(CSCCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: QGRRMRPIDRCWTG-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Binding affinity to ACLY (unknown origin) assessed as inhibition constant
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 409.33, ALogP 4.12, HBA 4, HBD 3, PSA 94.83, QED 0.45
Compound (SMILES): CCc1cccc(-c2nn3c(c2-c2ccnc4ccccc24)CCC3)n1
InChIKey: WGALZWWKJHCIBC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against TGF-beta type I receptor
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 340.43, ALogP 4.67, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(C)(C)CCN3C)cc1
InChIKey: UGHNUUSNQRGYRQ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR beta
Measurement: EC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 367.45, ALogP 4.2, HBA 5, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: CIZAZGNGSGBRIV-WMZOPIPTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Tested for binding affinity of compound against [125I]NKA binding to neurokinin-2 (NK-2) receptor in hamster urinary bladder
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 350.42, ALogP 1.25, HBA 3, HBD 4, PSA 114, QED 0.51
Compound (SMILES): Nc1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccc(O)cc3)nc12
InChIKey: ZNGGCOOMIJEOKO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal membranes
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.28, ALogP 1.23, HBA 9, HBD 2, PSA 141.58, QED 0.41
Compound (SMILES): CCC(Cc1ccc(OC)c(CNCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: NPTBJNPCVZGQQD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor delta expressed in CHO-K1 cells
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.42, ALogP 4.66, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): Fc1ccc(-c2c(-c3ccccn3)nn3c2CCC3)cc1
InChIKey: ASRLFBGOPXVFBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 279.32, ALogP 3.7, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Cc1ccc(-c2c(-c3cccc(C)n3)nn3c2CCC3)cc1
InChIKey: KEEGDIYRIATLIW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 289.38, ALogP 4.18, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(OCC3CCCCC3)ccc2OC1
InChIKey: SESCIILTRFSDNL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 332.4, ALogP 3.19, HBA 4, HBD 2, PSA 85.02, QED 0.64
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: FPOBKZCHKXONBB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 312.32, ALogP 3.02, HBA 4, HBD 2, PSA 85.02, QED 0.67
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12
InChIKey: QGKLVQRWDWTTFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 465.55, ALogP 3.48, HBA 6, HBD 2, PSA 117.73, QED 0.27
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OCCc3ccccc3)cc2)c1)C(=O)O
InChIKey: BDUNTQFLEJTVNU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor gamma expressed in KRP-297 cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 461.56, ALogP 4.9, HBA 4, HBD 2, PSA 84.86, QED 0.4
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(CCc3ccccc3)cc2)c1)C(=O)O
InChIKey: NPNLXHGSUNVFGS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor gamma expressed in KRP-297 cells
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 445.56, ALogP 5.06, HBA 3, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cnc2ccccc2c1
InChIKey: CUNFNKILUOEXBI-ASVWTAOFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 190.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 579.7, ALogP 3.78, HBA 6, HBD 4, PSA 137.65, QED 0.24
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccn1
InChIKey: GJVQUIWYPJWEKW-HJOGWXRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 19660 nM (pChEMBL 4.710000038146973)
Descriptors: MW 501.59, ALogP 2.01, HBA 6, HBD 4, PSA 137.65, QED 0.35
Compound (SMILES): O=C(Nc1cccc(C(=O)OCCN2CCOCC2)c1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: NGIBOVXEDJQVQE-QEAZFSISSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 691.83, ALogP 5.59, HBA 7, HBD 2, PSA 120.52, QED 0.22
Compound (SMILES): O=C(Nc1ccc(O)cc1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: QCWVVOITFSBPBE-BNQLQADTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 550.66, ALogP 5.81, HBA 4, HBD 3, PSA 101.98, QED 0.28
Compound (SMILES): O=C(O)CCCOc1ccc(NC(=O)NC2C(=O)N(CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)cc1
InChIKey: BAYOYYRVUFKPHA-CHRDACTLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 636.75, ALogP 6.35, HBA 5, HBD 3, PSA 128.28, QED 0.18
Compound (SMILES): Nc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: AOSIIYWGYQNPBJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor expressed in CHO cells by [125I]AB-MECA displacement.
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 293.29, ALogP 0.91, HBA 6, HBD 2, PSA 98.18, QED 0.51
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2cnccc12
InChIKey: DQJSXDFUBSMJPO-ZXRKZBAXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 551.65, ALogP 3.17, HBA 6, HBD 4, PSA 137.65, QED 0.25
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: PFMGKNXOXIEXRB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor gamma expressed in KRP-297 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CN1CCCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: MTLBWLDYHWAFEN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striatal homogenate
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 347.92, ALogP 3.98, HBA 4, HBD 0, PSA 11.41, QED 0.77
Compound (SMILES): CCN1CCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: KVCCOUNQAONHEJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striatal homogenate
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 347.92, ALogP 3.98, HBA 4, HBD 0, PSA 11.41, QED 0.81
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2cccnc12
InChIKey: KDBLJIPARKRCBG-MYKRZTLLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 551.65, ALogP 3.17, HBA 6, HBD 4, PSA 137.65, QED 0.25
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: HNBPXXKJMFWAFN-DTXPUJKBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 556.71, ALogP 2.96, HBA 5, HBD 4, PSA 124.76, QED 0.29
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PJAMNQXPYIKTPE-KRCBVYEFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltrophin-2 from human recombinant DOR expressed in CHO cell membranes incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 599.73, ALogP 1.81, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): CCCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: NXNUJDVSVRAGCN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 423.43, ALogP 4.69, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCC(Cc1ccc(OC)c(OCCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: XRWICJKJHIYETJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation activity on human I272F-mutant Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells
Measurement: EC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 396.41, ALogP 4.99, HBA 3, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): COc1ccc2c(c1)OCC(CN(O)C(N)=O)C2
InChIKey: IREKZYFEDQPJLP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 252.27, ALogP 1.02, HBA 4, HBD 2, PSA 85.02, QED 0.62
Compound (SMILES): O=C(O)CCCCO/N=C(/c1ccccc1)C(Cc1ccc(F)cc1)n1ccnc1
InChIKey: AFEOYNXQWALUNY-RWEWTDSWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 409.46, ALogP 4.48, HBA 5, HBD 1, PSA 76.71, QED 0.29
Compound (SMILES): COc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: CNEAVADKWYPXBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 351.8, ALogP 4.43, HBA 5, HBD 2, PSA 75.72, QED 0.57
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: OPNAVJJOJBREBM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from Human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 374.36, ALogP 2.92, HBA 8, HBD 2, PSA 115.17, QED 0.5
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XIJHWXXXIMEHKW-LJWNLINESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards delta receptor in rat brain using [3H]DSLET
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 571.68, ALogP 1.19, HBA 6, HBD 5, PSA 167.85, QED 0.22