lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)C3CCCCC3)nc21
InChIKey: YFCASXKFFIBHBP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 388.43, ALogP 1.27, HBA 8, HBD 2, PSA 122.47, QED 0.78
Compound (SMILES): CCCCCN(C(=O)OC(C)(C)C)c1nc(NCc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIKey: GGUUMEFJAWJCJR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.56, ALogP 4.45, HBA 8, HBD 2, PSA 122.47, QED 0.42
Compound (SMILES): CCCCCN(C(=O)OC(C)(C)C)c1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIKey: DIYKWUVKHLKLII-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 482.59, ALogP 4.48, HBA 8, HBD 1, PSA 113.68, QED 0.42
Compound (SMILES): CCCCCN(C(=O)OC(C)(C)C)c1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIKey: NKBCPSNZLLNTOP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 454.53, ALogP 4.59, HBA 8, HBD 2, PSA 122.47, QED 0.45
Compound (SMILES): CCCCCN(C(=O)OC(C)(C)C)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1
InChIKey: HXHOJTFYGRJJLZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.52, ALogP 2.68, HBA 9, HBD 1, PSA 122.91, QED 0.61
Compound (SMILES): CCCCCN(C(=O)OC(C)(C)C)c1nc(Oc2cccc([N+](=O)[O-])c2)c2ncn(CC(=O)O)c2n1
InChIKey: PSBJWYASPICBBO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.51, ALogP 4.54, HBA 10, HBD 1, PSA 162.81, QED 0.24
Compound (SMILES): CCCCCN(C(=O)OC(C)(C)C)c1nc(Oc2ccc([N+](=O)[O-])cc2)c2ncn(CC(=O)O)c2n1
InChIKey: QBXXSFDNFHILBB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.51, ALogP 4.54, HBA 10, HBD 1, PSA 162.81, QED 0.24
Compound (SMILES): CCCCCN(C(=O)OC(C)(C)C)c1nc(NC2CCOCC2)c2ncn(CC(=O)O)c2n1
InChIKey: JWHPGHCMFVLRJF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.55, ALogP 3.43, HBA 9, HBD 2, PSA 131.7, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1
InChIKey: JMZQDYCCJURDOX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 550.66, ALogP 4.74, HBA 9, HBD 1, PSA 122.91, QED 0.44
Compound (SMILES): CCCCc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3)cc2c1
InChIKey: RNLDQNXXXBUINJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 363.46, ALogP 4.96, HBA 3, HBD 1, PSA 53.68, QED 0.64
Compound (SMILES): CCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3)cc2c1
InChIKey: ZLCISYJAVWZCIK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 379.46, ALogP 4.8, HBA 4, HBD 1, PSA 62.91, QED 0.57
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)cc2)C1
InChIKey: HYYWPUUKZDQUNM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 397.47, ALogP 5.21, HBA 3, HBD 1, PSA 53.68, QED 0.49
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(C5CCCCC5)ccc4o3)cc2)C1
InChIKey: HGHYQVXLKNDCDC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.5, ALogP 5.66, HBA 3, HBD 1, PSA 53.68, QED 0.61
Compound (SMILES): CC(C)Cc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3)cc2c1
InChIKey: SKIYSJMDYYSHLN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 363.46, ALogP 4.81, HBA 3, HBD 1, PSA 53.68, QED 0.68
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(CCc5ccccc5)ccc4o3)cc2)C1
InChIKey: XYPTYXXFJCJHBW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 411.5, ALogP 5.4, HBA 3, HBD 1, PSA 53.68, QED 0.44
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(-c5cccnc5)ccc4o3)cc2)C1
InChIKey: ZJMZEWHLHVCIQJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.44, ALogP 4.68, HBA 4, HBD 1, PSA 66.57, QED 0.54
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(Oc5ccccc5)ccc4o3)cc2)C1
InChIKey: ATEZIISWEVJKMP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 399.45, ALogP 5.41, HBA 4, HBD 1, PSA 62.91, QED 0.47
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(N5CCCCC5)ccc4o3)cc2)C1
InChIKey: QTTFXOIJPBIYRF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.48, ALogP 4.61, HBA 4, HBD 1, PSA 56.92, QED 0.69
Compound (SMILES): CCCCOc1ccc2cc(-c3ccc(CN4CC(C(=O)O)C4)cc3)oc2c1
InChIKey: YYGOOFBZBZGBKL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.46, ALogP 4.8, HBA 4, HBD 1, PSA 62.91, QED 0.57
Compound (SMILES): CCCCOc1ccc2oc(-c3ncc(CN4CC(C(=O)O)C4)s3)cc2c1
InChIKey: LHCOLDKKHIYDRM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 386.47, ALogP 4.25, HBA 6, HBD 1, PSA 75.8, QED 0.58
Compound (SMILES): CCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)s3)cc2c1
InChIKey: INVPBBNVQUIUCU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.49, ALogP 4.86, HBA 5, HBD 1, PSA 62.91, QED 0.56
Compound (SMILES): CCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)cc2c1
InChIKey: NYVMRTLEZFJAEU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 397.45, ALogP 4.93, HBA 4, HBD 1, PSA 62.91, QED 0.55
Compound (SMILES): CCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3OC)cc2c1
InChIKey: BFJBNYIYUUPKMY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 409.48, ALogP 4.8, HBA 5, HBD 1, PSA 72.14, QED 0.51
Compound (SMILES): CCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3Cl)cc2c1
InChIKey: KAEUWGJEROCSNU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 413.9, ALogP 5.45, HBA 4, HBD 1, PSA 62.91, QED 0.5
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(C5CCCCC5)ccc4o3)nc2)C1
InChIKey: UUONBZVZZSPSJA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 390.48, ALogP 5.06, HBA 4, HBD 1, PSA 66.57, QED 0.66
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)cc2F)C1
InChIKey: JJMVINKJGKZWGA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 415.46, ALogP 5.35, HBA 3, HBD 1, PSA 53.68, QED 0.46
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)c(F)c2)C1
InChIKey: SQBGXZIKFRKWJQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.46, ALogP 5.35, HBA 3, HBD 1, PSA 53.68, QED 0.46
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(C5CCCCC5)ccc4o3)c(F)c2)C1
InChIKey: QLDYLMILANVJHQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 407.49, ALogP 5.8, HBA 3, HBD 1, PSA 53.68, QED 0.58
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(OCC5CCCC5)ccc4o3)c(F)c2)C1
InChIKey: FRFMAYDLFUKCGC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 423.48, ALogP 5.32, HBA 4, HBD 1, PSA 62.91, QED 0.56
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(OCC5CC5)ccc4o3)c(F)c2)C1
InChIKey: BYFKPGCGGJYLMW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 395.43, ALogP 4.54, HBA 4, HBD 1, PSA 62.91, QED 0.64
Compound (SMILES): C#CCNC(=O)CNc1cccc(-c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23)c1
InChIKey: OBTDWDIYUNCNGX-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO-K1 cells assessed as stimulation of luciferase activity by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 482.64, ALogP 3.35, HBA 8, HBD 4, PSA 122.03, QED 0.23
Compound (SMILES): C#CCOc1ccc([C@@]2(C)CC(C)(C)N(C(C)=O)c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc32)cc1
InChIKey: WCDRAYCUFVMVJV-PSXMRANNSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonist activity at human FSHR receptor expressed in CHO-K1 cells assessed as inhibition of FSH-induced luciferase activity by CRE-driven luciferase reporter gene assay relative to control
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 542.68, ALogP 7.46, HBA 3, HBD 1, PSA 58.64, QED 0.26
Compound (SMILES): CSc1nc(-c2cccc(NCC(=O)NCc3cn(CCn4cc(COc5ccc([C@@]6(C)CC(C)(C)N(C(C)=O)c7ccc(NC(=O)c8ccc(-c9ccccc9)cc8)cc76)cc5)nn4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIKey: ONPNZMGRFBOPLV-QRXDBQBNSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO-K1 cells assessed as stimulation of luciferase activity by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1137.41
Compound (SMILES): O=c1c(-c2ccccc2)c2n(c(=O)n1CCCCN1CCC(c3c[nH]c4ccccc34)CC1)CCCC2
InChIKey: ZWCDVHYLXFGFIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 496.66, ALogP 5.15, HBA 5, HBD 1, PSA 63.03, QED 0.36
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)c2n(c(=O)n1CCCCN1CCC(c3c[nH]c4ccccc34)CC1)CCCC2
InChIKey: YEUJJVSBUDXJBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 531.1, ALogP 5.81, HBA 5, HBD 1, PSA 63.03, QED 0.31
Compound (SMILES): COc1ccccc1-c1c2n(c(=O)n(CCCCN3CCC(c4c[nH]c5ccccc45)CC3)c1=O)CCCC2
InChIKey: QDIIXOKIKZJLBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 526.68, ALogP 5.16, HBA 6, HBD 1, PSA 72.26, QED 0.32
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c2n(c(=O)n1CCCCN1CCC(c3c[nH]c4ccccc34)CC1)CCCC2
InChIKey: HBGJQZBAGWKSCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 514.65, ALogP 5.29, HBA 5, HBD 1, PSA 63.03, QED 0.34
Compound (SMILES): Cc1ccccc1-c1c2n(c(=O)n(CCCCN3CCC(c4c(C)[nH]c5ccccc45)CC3)c1=O)CCCC2
InChIKey: YDDWWIJTBJHJRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 524.71, ALogP 5.77, HBA 5, HBD 1, PSA 63.03, QED 0.31
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2sccc2c1=O
InChIKey: NJJWEWNCWUADKG-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 after 20 mins by fluorescence assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 365.46, ALogP 2.31, HBA 7, HBD 1, PSA 87.94, QED 0.77
Compound (SMILES): Cc1csc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c12
InChIKey: DJHNXCBJNMGCIR-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 after 20 mins by fluorescence assay
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 379.49, ALogP 2.61, HBA 7, HBD 1, PSA 87.94, QED 0.76
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2scc(C(F)(F)F)c2c1=O
InChIKey: DULMDLBMVWELFG-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 after 20 mins by fluorescence assay
Measurement: IC50 = 88.82 nM (pChEMBL 7.050000190734863)
Descriptors: MW 433.46, ALogP 3.32, HBA 7, HBD 1, PSA 87.94, QED 0.68
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccsc2c1=O
InChIKey: KCZKDUARZRJQHC-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 after 20 mins by fluorescence assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 365.46, ALogP 2.31, HBA 7, HBD 1, PSA 87.94, QED 0.77
Compound (SMILES): Cc1csc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc12
InChIKey: KATIUIKHAYYOMJ-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 after 20 mins by fluorescence assay
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 379.49, ALogP 2.61, HBA 7, HBD 1, PSA 87.94, QED 0.76
Compound (SMILES): N#C/C(=N\O)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: QCANERAOMDIKFF-LZYBPNLTSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of DHODH in Wistar rat liver homogenates by DCIP reduction assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 257.17, ALogP 2, HBA 4, HBD 2, PSA 85.48, QED 0.48
Compound (SMILES): N#CC(C(=O)Nc1ccc(C(F)(F)F)cc1)=[N+]([O-])[O-].[K+]
InChIKey: HNYMRADAWUNXBO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of DHODH in Wistar rat liver homogenates by DCIP reduction assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 272.16, ALogP 1.62, HBA 4, HBD 1, PSA 102.02, QED 0.5
Compound (SMILES): N#CC(C(=O)Nc1ccc([N+](=O)[O-])cc1)=[N+]([O-])[O-].[K+]
InChIKey: KNPXAVKOUYDEEO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of DHODH in Wistar rat liver homogenates by DCIP reduction assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 249.16, ALogP 0.51, HBA 6, HBD 1, PSA 145.16, QED 0.36
Compound (SMILES): N#CC(C(=O)Nc1ccc(-c2ccccc2)cc1)=[N+]([O-])[O-].[K+]
InChIKey: XBVANUJRYNCYJA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of DHODH in Wistar rat liver homogenates by DCIP reduction assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 280.26, ALogP 2.26, HBA 4, HBD 1, PSA 102.02, QED 0.53
Compound (SMILES): NCCNCCNCCNC(=O)c1c(O)c2ccccc2[nH]c1=O
InChIKey: FCPJAACLGKPDJK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 333.39, ALogP -0.9, HBA 6, HBD 6, PSA 132.27, QED 0.33
Compound (SMILES): Cn1c(=O)c(C(=O)NCCNCCNCCN)c(O)c2ccccc21
InChIKey: KVYYZNYNSCMRTP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 347.42, ALogP -0.89, HBA 7, HBD 5, PSA 121.41, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1c(O)c2c(Cl)cccc2[nH]c1=O
InChIKey: RIIOYYVUUQTLBU-FBCYGCLPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.75, ALogP 2.06, HBA 6, HBD 5, PSA 135.01, QED 0.35
Compound (SMILES): CC1=C2C(=O)Nc3c(cccc3[N+](=O)[O-])C2NC(=O)N1C
InChIKey: PQQCOFMACIGRST-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.26, ALogP 1.52, HBA 4, HBD 2, PSA 104.58, QED 0.6
Compound (SMILES): CCN1C(=O)NC2C(=C1C)C(=O)Nc1c2cccc1[N+](=O)[O-]
InChIKey: HGZVFTLDYVJYTF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.29, ALogP 1.91, HBA 4, HBD 2, PSA 104.58, QED 0.64
Compound (SMILES): CSc1nc(-c2cccc(NCC(=O)NCc3cn(CCOCCOCCn4cc(COc5ccc([C@]6(C)CC(C)(C)N(C(C)=O)c7ccc(NC(=O)c8ccc(-c9ccccc9)cc8)cc76)cc5)nn4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIKey: LPTFUKMDWXCPBR-FZWUFXCXSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO-K1 cells assessed as stimulation of luciferase activity by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1225.52
Compound (SMILES): CSc1nc(-c2cccc(NCC(=O)NCc3cn(CCOCCOCCOCCn4cc(COc5ccc([C@]6(C)CC(C)(C)N(C(C)=O)c7ccc(NC(=O)c8ccc(-c9ccccc9)cc8)cc76)cc5)nn4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIKey: HRBBGJYRISMCKP-JVGAIOTISA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO-K1 cells assessed as stimulation of luciferase activity by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1269.57
Compound (SMILES): CSc1nc(-c2cccc(NCC(=O)NCc3cn(CCOCCn4cc(COc5ccc([C@@]6(C)CC(C)(C)N(C(C)=O)c7ccc(NC(=O)c8ccc(-c9ccccc9)cc8)cc76)cc5)nn4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIKey: VHJQLOSXJQIMCD-AFLCPGBUSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO-K1 cells assessed as stimulation of luciferase activity by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1181.46
Compound (SMILES): CSc1nc(-c2cccc(NCC(=O)NCc3cn(CCOCCOCCn4cc(COc5ccc([C@@]6(C)CC(C)(C)N(C(C)=O)c7ccc(NC(=O)c8ccc(-c9ccccc9)cc8)cc76)cc5)nn4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIKey: LPTFUKMDWXCPBR-IDKUVDLHSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO-K1 cells assessed as stimulation of luciferase activity by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1225.52
Compound (SMILES): CSc1nc(-c2cccc(NCC(=O)NCc3cn(CCOCCOCCOCCn4cc(COc5ccc([C@@]6(C)CC(C)(C)N(C(C)=O)c7ccc(NC(=O)c8ccc(-c9ccccc9)cc8)cc76)cc5)nn4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIKey: HRBBGJYRISMCKP-XQIOEBDSSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO-K1 cells assessed as stimulation of luciferase activity by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1269.57
Compound (SMILES): CSc1nc(-c2cccc(NCC(=O)NCc3cn(CCOCCOCCOCCOCCn4cc(COc5ccc([C@@]6(C)CC(C)(C)N(C(C)=O)c7ccc(NC(=O)c8ccc(-c9ccccc9)cc8)cc76)cc5)nn4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIKey: MJFLMQSEBMRCRT-UPFDQZFOSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO-K1 cells assessed as stimulation of luciferase activity by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1313.62
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2[C@@](C)(c2ccc(OCc3cn(CCOCCOCCN=[N+]=[N-])nn3)cc2)CC1(C)C
InChIKey: OPXOWGCLWBBZBP-HUESYALOSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonist activity at human FSHR receptor expressed in CHO-K1 cells assessed as inhibition of FSH-induced luciferase activity by CRE-driven luciferase reporter gene assay relative to control
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 742.88, ALogP 7.96, HBA 9, HBD 1, PSA 156.57, QED 0.05
Compound (SMILES): CSc1nc(-c2cccc(NCC(=O)NCc3cn(CCOCCOCCN=[N+]=[N-])nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIKey: DDRLORATFRULNL-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO-K1 cells assessed as stimulation of luciferase activity by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 682.84, ALogP 3.85, HBA 14, HBD 4, PSA 219.96, QED 0.03
Compound (SMILES): CSc1nc(-c2cccc(NCC(=O)NCc3cn(CCn4cc(COc5ccc([C@]6(C)CC(C)(C)N(C(C)=O)c7ccc(NC(=O)c8ccc(-c9ccccc9)cc8)cc76)cc5)nn4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIKey: ONPNZMGRFBOPLV-WMNDHARXSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO-K1 cells assessed as stimulation of luciferase activity by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1137.41
Compound (SMILES): CSc1nc(-c2cccc(NCC(=O)NCc3cn(CCOCCn4cc(COc5ccc([C@]6(C)CC(C)(C)N(C(C)=O)c7ccc(NC(=O)c8ccc(-c9ccccc9)cc8)cc76)cc5)nn4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIKey: VHJQLOSXJQIMCD-VGRRCQLWSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO-K1 cells assessed as stimulation of luciferase activity by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1181.46
Compound (SMILES): CSc1nc(-c2cccc(NCC(=O)NCc3cn(CCOCCOCCOCCOCCn4cc(COc5ccc([C@]6(C)CC(C)(C)N(C(C)=O)c7ccc(NC(=O)c8ccc(-c9ccccc9)cc8)cc76)cc5)nn4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIKey: MJFLMQSEBMRCRT-FTTSIFSKSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO-K1 cells assessed as stimulation of luciferase activity by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1313.62
Compound (SMILES): COc1ccc([C@@H](CCN(O)C(C)=O)P(=O)(O)O)cc1
InChIKey: WKYGVTJLHPMWIU-GFCCVEGCSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli DXR
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 303.25, ALogP 1.54, HBA 4, HBD 3, PSA 107.3, QED 0.42
Compound (SMILES): CC(=O)N(O)CC[C@H](c1ccc(C)cc1)P(=O)(O)O
InChIKey: FNAXXVYOCPGAEJ-GFCCVEGCSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli DXR
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 287.25, ALogP 1.84, HBA 3, HBD 3, PSA 98.07, QED 0.44
Compound (SMILES): CC(=O)N(O)CC[C@H](c1ccccc1)P(=O)(O)O
InChIKey: DTLBAEVDNCUSMB-LLVKDONJSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli DXR
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 273.23, ALogP 1.53, HBA 3, HBD 3, PSA 98.07, QED 0.43
Compound (SMILES): CC(=O)N(O)CC[C@H](c1ccc(Cl)cc1)P(=O)(O)O
InChIKey: JEFTWBFKKFDIAA-LLVKDONJSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli DXR
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 307.67, ALogP 2.19, HBA 3, HBD 3, PSA 98.07, QED 0.44
Compound (SMILES): CC(=O)N(O)CC[C@H](c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: ABGCTQYLJZGMBM-LLVKDONJSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli DXR
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 342.12, ALogP 2.84, HBA 3, HBD 3, PSA 98.07, QED 0.43
Compound (SMILES): O=CN(O)CCCc1ccc(Cl)c(Cl)c1
InChIKey: PIUOLMKUZNQGCD-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli DXR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.11, ALogP 2.77, HBA 2, HBD 1, PSA 40.54, QED 0.49
Compound (SMILES): O=P(O)(O)Cc1ccc(Cl)c(Cl)c1
InChIKey: QOTZMNSNGYSYQL-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli DXR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.01, ALogP 2.67, HBA 1, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): O=CN(O)CCCc1ccncc1
InChIKey: COXZXOPCMOMFFY-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli DXR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 180.21, ALogP 0.86, HBA 3, HBD 1, PSA 53.43, QED 0.42
Compound (SMILES): O=P(O)(O)Cc1ccncc1
InChIKey: FMAPICFMLRVVSP-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli DXR
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 173.11, ALogP 0.76, HBA 2, HBD 2, PSA 70.42, QED 0.65
Compound (SMILES): O=P(O)(O)Cc1cccnc1
InChIKey: QDDHHQXANXQQAY-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli DXR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 173.11, ALogP 0.76, HBA 2, HBD 2, PSA 70.42, QED 0.65
Compound (SMILES): CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: IEHSRERHOYOHOA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 400.5, ALogP 2.71, HBA 7, HBD 0, PSA 86.74, QED 0.52
Compound (SMILES): CCS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: KPYDTDKHTIUCAB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 414.53, ALogP 3.1, HBA 7, HBD 0, PSA 86.74, QED 0.48
Compound (SMILES): CCCS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: GODQVOUTCHZIOJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 428.55, ALogP 3.49, HBA 7, HBD 0, PSA 86.74, QED 0.45
Compound (SMILES): CC(C)CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: IQVPMSHPSMKSIK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 442.58, ALogP 3.73, HBA 7, HBD 0, PSA 86.74, QED 0.43
Compound (SMILES): CS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1
InChIKey: LWHDLJDNHJFUSI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 308.4, ALogP 0.91, HBA 6, HBD 0, PSA 77.51, QED 0.59
Compound (SMILES): CCS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1
InChIKey: BXWKQAHPQICDHI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 322.43, ALogP 1.3, HBA 6, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): CCCS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1
InChIKey: FDPYTWXXVNVJLZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 336.46, ALogP 1.69, HBA 6, HBD 0, PSA 77.51, QED 0.56
Compound (SMILES): CC(C)CS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1
InChIKey: NMRGHYQXKHANMB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 350.48, ALogP 1.94, HBA 6, HBD 0, PSA 77.51, QED 0.55
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5)ccc4s3)c(F)c2)C1
InChIKey: PVVUFYZWSRTSJA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.52, ALogP 5.21, HBA 4, HBD 1, PSA 53.43, QED 0.45
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4nc(Cc5ccccc5)ccc4s3)c(F)c2)C1
InChIKey: WCLORTHIBMHSSY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 4.6, HBA 5, HBD 1, PSA 66.32, QED 0.48
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5)ncc4s3)c(F)c2)C1
InChIKey: WBLGHYZRPQTGFQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 433.51, ALogP 4.6, HBA 5, HBD 1, PSA 66.32, QED 0.48
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5)cnc4s3)c(F)c2)C1
InChIKey: QMNUVBHTCZWIBM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 433.51, ALogP 4.6, HBA 5, HBD 1, PSA 66.32, QED 0.48
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(Cc5ccccc5)cc4s3)c(F)c2)C1
InChIKey: YHUJYSUWHIWQKN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 432.52, ALogP 5.21, HBA 4, HBD 1, PSA 53.43, QED 0.45
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ncc(Cc5ccccc5)cc4s3)c(F)c2)C1
InChIKey: PEGAKMVCMGOLBB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 433.51, ALogP 4.6, HBA 5, HBD 1, PSA 66.32, QED 0.48
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cnc(Cc5ccccc5)cc4s3)c(F)c2)C1
InChIKey: SZUKHKIGVWYCCX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 433.51, ALogP 4.6, HBA 5, HBD 1, PSA 66.32, QED 0.48
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(Cc5ccccc5)nc4s3)c(F)c2)C1
InChIKey: PXKJTYMRFSNITB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 433.51, ALogP 4.6, HBA 5, HBD 1, PSA 66.32, QED 0.48
Compound (SMILES): C[C@@H](c1ccccc1)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2n1
InChIKey: CXOPPLGMWBBMQK-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 447.54, ALogP 5.17, HBA 5, HBD 1, PSA 66.32, QED 0.44
Compound (SMILES): C[C@H](c1ccccc1)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2n1
InChIKey: CXOPPLGMWBBMQK-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 = 996 nM (pChEMBL 6)
Descriptors: MW 447.54, ALogP 5.17, HBA 5, HBD 1, PSA 66.32, QED 0.44
Compound (SMILES): CC(C)(c1ccccc1)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2n1
InChIKey: QUWSDCUDDZSZRI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 461.56, ALogP 5.34, HBA 5, HBD 1, PSA 66.32, QED 0.42
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)CC5)nc4s3)c(F)c2)C1
InChIKey: KCMALGDZUKTGJR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 459.55, ALogP 5.09, HBA 5, HBD 1, PSA 66.32, QED 0.43
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)CCC5)nc4s3)c(F)c2)C1
InChIKey: KVSCIJUANFKDHN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 473.57, ALogP 5.48, HBA 5, HBD 1, PSA 66.32, QED 0.4
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)CCCC5)nc4s3)c(F)c2)C1
InChIKey: XOISWOAQHPFMSU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 487.6, ALogP 5.87, HBA 5, HBD 1, PSA 66.32, QED 0.37
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)CCCCC5)nc4s3)c(F)c2)C1
InChIKey: OIQUGXZGFRNXRR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 501.63, ALogP 6.26, HBA 5, HBD 1, PSA 66.32, QED 0.34
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)CC5)cc4s3)c(F)c2)C1
InChIKey: RWWBUTGMPHDFGX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 458.56, ALogP 5.7, HBA 4, HBD 1, PSA 53.43, QED 0.4
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 16379.5 nM (pChEMBL 4.789999961853027)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(CC)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: OLROWHGDTNFZBH-XEMWPYQTSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) expressed in CHO cells using 8-fluorescein-cAMP substrate by fluorescent photometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1216.66
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): COP(=O)(c1cc(C)cc(/C=C/C#N)c1)c1c(C(N)=O)[nH]c2ccc(Cl)cc12
InChIKey: CGBYTKOSZYQOPV-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C/K103N double mutant infected in human MT4 cells assessed as reduction in virus-induced cytopathogenicity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 413.8, ALogP 3.64, HBA 4, HBD 2, PSA 108.97, QED 0.49
Compound (SMILES): C=CC(=O)N1N=Cc2ccccc2C1CCC
InChIKey: VNDLFLVGQDYAQO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis DHFR
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 228.29, ALogP 2.89, HBA 2, HBD 0, PSA 32.67, QED 0.73
Compound (SMILES): CC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: XIZZHFSPMWESTN-GLCJEOIMSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis DHFR
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 472.55, ALogP 3.59, HBA 8, HBD 2, PSA 128.95, QED 0.5
Compound (SMILES): CCCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: VMZJLCOUDXEVIH-RGPPVUSESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis DHFR
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 500.6, ALogP 4.37, HBA 8, HBD 2, PSA 128.95, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1ccccc1Cl
InChIKey: JDRLYYHQIITMPV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with the best GLIDE scores for the docking to the human Shp2 PTP domain in our virtual screening of 2368 3D structures derived from the NCI Diversity Set. Computer docking of NSC-87877 (FIG. 2) suggested that the B-ring sulfonic acid group forms hydrogen bond with the backbone NH group of Arg-465. Arg-465 is a conserved residue in the PTP signature motif (motif 9) VHCSXGXGR[T/S]G located at the base of the PTP catalytic cleft (Andersen et al., 2001). The A-ring sulfonic acid forms hydrogen bonds with the side-chain NH3 group of Lys-280 and the side-chain NH2 group of Asn-281. Lys-280/Asn-281 are non-conserved PTP residues located adjacent to the phosphotyrosine recognition loop (motif 1) (Andersen et al., 2001). The interaction between aromatic rings of the compound and the protein contributes to the binding through hydrophobic stabilization.
Measurement: IC50 = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 271.71, ALogP 3.11, HBA 3, HBD 2, PSA 53.49, QED 0.82
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1cccc(Cl)c1
InChIKey: AEVIOSRLIRIMJN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 46810 nM (pChEMBL 4.329999923706055)
Descriptors: MW 271.71, ALogP 3.11, HBA 3, HBD 2, PSA 53.49, QED 0.82
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1ccc(Cl)cc1
InChIKey: AYGQGXKXYLVIMD-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 53380 nM (pChEMBL 4.269999980926514)
Descriptors: MW 271.71, ALogP 3.11, HBA 3, HBD 2, PSA 53.49, QED 0.82
Compound (SMILES): c1ccc2c(c1)nnc1ccccc12
InChIKey: SWJXWSAKHXBQSY-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 180.21, ALogP 2.78, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): S=C(Nc1cccnc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: RQMLOTDTVWVVKB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase assessed as inhibition of thionitrobenzoate formation by microplate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.47, ALogP 3.03, HBA 3, HBD 2, PSA 40.19, QED 0.85
Compound (SMILES): CC(=O)OC1(C#N)CN2CCC1CC2
InChIKey: SNQOLWZDRHCFQW-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi X10/1 trypanothione reductase assessed as inhibition of thionitrobenzoate formation by microplate reader analysis
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 194.23, ALogP 0.54, HBA 4, HBD 0, PSA 53.33, QED 0.57
Compound (SMILES): CN1/C(=C/C=C2\C=Nc3ccccc32)C=Cc2ccccc21
InChIKey: FFNDRAJLGVDTRV-IUBLYSDUSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi X10/1 trypanothione reductase assessed as inhibition of thionitrobenzoate formation by microplate reader analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 284.36, ALogP 4.83, HBA 2, HBD 0, PSA 15.6, QED 0.73