lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(ccc(C(O)Cc3ccc(OC)cc3)c2OC)C1
InChIKey: XOWASPOXQFROJP-JGKWMGOWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.59, ALogP 4.96, HBA 4, HBD 1, PSA 41.93, QED 0.6
Compound (SMILES): O=C(O)c1cc2ccc([N+](=O)[O-])cc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: XJWFMSJUPKNVEX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 365.17, ALogP 4.6, HBA 4, HBD 1, PSA 85.37, QED 0.54
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ncc(C)nc34)c2C)cn1
InChIKey: MXANJYXGXRZELX-SDNWHVSQSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 552.64, ALogP 3.68, HBA 7, HBD 2, PSA 126.41, QED 0.3
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ncc(C)nc34)c2C)cc1
InChIKey: NZURFTJEOPZBMH-FOWTUZBSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 551.65, ALogP 4.29, HBA 6, HBD 2, PSA 113.52, QED 0.3
Compound (SMILES): O=C(O)c1ccc(O)cc1OCc1ccccc1
InChIKey: CFLINRNNAADAMD-UHFFFAOYSA-N
Target: p-hydroxybenzoate hydroxylase (SINGLE PROTEIN), Pseudomonas fluorescens
UniProt: P00438
Assay: Binding affinity against p-hydroxybenzoate hydroxylase (PHBH) from Pseudomonas fluorescence competing with p-hydroxy benzoic acid
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 244.25, ALogP 2.67, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): O=C(O)c1ccc(O)c(OCc2ccccc2)c1
InChIKey: YEFZIBGGMNFCBS-UHFFFAOYSA-N
Target: p-hydroxybenzoate hydroxylase (SINGLE PROTEIN), Pseudomonas fluorescens
UniProt: P00438
Assay: Inhibitory concentration against p-hydroxybenzoate hydroxylase (PHBH) from Pseudomonas fluorescence
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 244.25, ALogP 2.67, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): COc1ccccc1/N=C(\S)NC1CCCCCCCCCCC1
InChIKey: UYNJYOJWODRFMD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 348.56, ALogP 5.88, HBA 2, HBD 2, PSA 33.62, QED 0.41
Compound (SMILES): CC12CCC3C(Cc4n[nH]c5c4C3(C)CCC5=O)C1CCC2=O
InChIKey: ZTPUJIHMDPAFBH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1 aromatase from human placental microsomes
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 312.41, ALogP 3.21, HBA 3, HBD 1, PSA 62.82, QED 0.8
Compound (SMILES): CC12CCC3C(Cc4c5c(nn4Cc4ccccc4)C(=O)CCC53C)C1CCC2=O
InChIKey: KGFRQVJXQKRIGD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1 aromatase from human placental microsomes
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 402.54, ALogP 4.73, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(ccc(C(O)Cc3ccc(Cl)cc3)c2OC)C1
InChIKey: HWISWHUWIQAPMO-CILPGNKCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.01, ALogP 5.6, HBA 3, HBD 1, PSA 32.7, QED 0.58
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(F)cc3c2C)c(S(C)(=O)=O)c1
InChIKey: MHXGYXIKGYLIMZ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity against human chymase
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 441.53, ALogP 3.76, HBA 6, HBD 1, PSA 97.38, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)C1(CCN(CCc3nc(-c4ccccc4)oc3C)CC1)OC(=O)N2
InChIKey: ODNICNWASXKNNQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding displacement of [125I]MCP-1 (0.14 nM) was measured on CHO cell membranes expressing human CCR2 (C-C chemokine receptor type 2)
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 417.51, ALogP 5.05, HBA 5, HBD 1, PSA 67.6, QED 0.64
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(ccc(CCc3ccc(C(F)(F)F)cc3)c2OC)C1
InChIKey: AJHTXXXNOZVOOI-HSZRJFAPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 433.56, ALogP 6.48, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): C/N=C(/N)c1cccc(C2Oc3ccccc3N(CCCCCN3C(C)CCCC3C)C2=O)c1
InChIKey: ULAGMSSZKBSTNR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.64, ALogP 4.92, HBA 4, HBD 1, PSA 71.16, QED 0.34
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
InChIKey: FNVVJLKPCLOYIY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity for angiotensin II AT1 receptor in rabbit aorta
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 462.58, ALogP 4.15, HBA 6, HBD 1, PSA 93.95, QED 0.46
Compound (SMILES): CC1CCCC(C)N1CCCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21
InChIKey: OQIVOCNUKJDXKR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.61, ALogP 4.87, HBA 4, HBD 2, PSA 82.65, QED 0.34
Compound (SMILES): CCCCCCN(CCCCCC)CCCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21
InChIKey: DYDAGYSZFYAYOM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 520.76, ALogP 7.07, HBA 4, HBD 2, PSA 82.65, QED 0.13
Compound (SMILES): CC12CCC3C(Cc4nn(Cc5ccccc5)c5c4C3(C)CCC5=O)C1CCC2=O
InChIKey: BXNNFPHCTNPRQD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1 aromatase from human placental microsomes
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 402.54, ALogP 4.73, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccnc3-n3c(C)ccc3C)c2Cl)cc1
InChIKey: CRVYTVKMJIWJCS-LFIBNONCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 620.54, ALogP 5.53, HBA 6, HBD 2, PSA 105.56, QED 0.23
Compound (SMILES): CC12CCC3C(Cc4c5c(nn4C/C=C/c4ccccc4)C(=O)CCC53C)C1CCC2=O
InChIKey: RJVOKTKMVJGWMO-RMKNXTFCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1 aromatase from human placental microsomes
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 428.58, ALogP 5.4, HBA 4, HBD 0, PSA 51.96, QED 0.66
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(ccc(C(O)Cc3ccccc3)c2OC)C1
InChIKey: ISTZGGNVALEGHJ-CILPGNKCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 381.56, ALogP 4.95, HBA 3, HBD 1, PSA 32.7, QED 0.67
Compound (SMILES): COC(=O)CCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F)C(C)C
InChIKey: RIOLEFSSMJYZOS-WFXMLNOXSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Binding affinity against rat Cathepsin G
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 527.54, ALogP 1.93, HBA 6, HBD 2, PSA 121.88, QED 0.42
Compound (SMILES): CN(C)C1(c2cc3ccccc3s2)CCCCC1
InChIKey: YOQIIGSYKJUYBG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 259.42, ALogP 4.62, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(ccc(C(O)Cc3ccc(Cl)c(Cl)c3)c2OC)C1
InChIKey: SNKGBCKUVWDTSB-PHSANKKPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.45, ALogP 6.26, HBA 3, HBD 1, PSA 32.7, QED 0.49
Compound (SMILES): CNCCCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: UWZJSCZAWUPCMJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 316.51, ALogP 4.65, HBA 3, HBD 2, PSA 24.06, QED 0.73
Compound (SMILES): CNCCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: HVWLUYHPBASNPX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 302.49, ALogP 4.26, HBA 3, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cc(F)cc(F)c2)cc(C(C)C)c1OCC(F)F
InChIKey: WPVHQRRTUJTHOM-HSQINHPTSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 462.48, ALogP 7.39, HBA 2, HBD 1, PSA 46.53, QED 0.24
Compound (SMILES): CC1CCCC(C)N1CCCCCN1C(=O)C(c2cccc(C(=N)NN3CCOCC3)c2)Oc2ccccc21
InChIKey: BUTHBIKCCABUOZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 533.72, ALogP 4.75, HBA 6, HBD 2, PSA 81.13, QED 0.28
Compound (SMILES): CCC(CC)CNC(=O)c1ccc2ccn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1
InChIKey: RUJBSMUSKDLQQL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 561.7, ALogP 5.29, HBA 6, HBD 2, PSA 106.5, QED 0.26
Compound (SMILES): CCCn1cc(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(C(=O)NCC(C)C)ccc21
InChIKey: FMMJPKMGXPVOCJ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 575.73, ALogP 5.46, HBA 6, HBD 2, PSA 106.5, QED 0.25
Compound (SMILES): CCCn1cc(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(C(=O)NCC3CCCC3)ccc21
InChIKey: VOSGKIKVDGEUOC-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 601.77, ALogP 6, HBA 6, HBD 2, PSA 106.5, QED 0.22
Compound (SMILES): CC1CCCC(C)N1CCCCCN1C(=O)C(c2cccc(CN)c2)Oc2ccccc21
InChIKey: ULSZLAGIIKREDZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 435.61, ALogP 5.05, HBA 4, HBD 1, PSA 58.8, QED 0.59
Compound (SMILES): CC(C)N(CCCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21)C(C)C
InChIKey: IMYQMGQWJNWTLF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.6, ALogP 4.73, HBA 4, HBD 2, PSA 82.65, QED 0.32
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(C)C)cc1
InChIKey: SCEHLKHQOXLRJB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity for angiotensin II AT1 receptor in rabbit aorta
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 490.63, ALogP 4.79, HBA 6, HBD 1, PSA 93.95, QED 0.4
Compound (SMILES): O=C1c2ccc(F)cc2C(=O)N1CCCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: XPSGDPNMACULHA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 449.5, ALogP 5, HBA 3, HBD 1, PSA 56.41, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COCc3cccc(C)n3)c2Cl)cc1
InChIKey: ZMLXJDYPBYYZKW-NTEUORMPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.46, ALogP 4.57, HBA 5, HBD 2, PSA 100.63, QED 0.36
Compound (SMILES): C=CCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: PXKQSVFWOVRXDG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 271.43, ALogP 4.84, HBA 2, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)c(C)c1
InChIKey: MRRGKBBDXLJMCV-HXUWFJFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding displacement of [125I]MCP-1 (0.14 nM) was measured on CHO cell membranes expressing human CCR2 (C-C chemokine receptor type 2)
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 433.47, ALogP 3.44, HBA 3, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): O=C(O)c1cc2cc(Cl)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: ASHZLURJHGQWMH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 354.62, ALogP 5.35, HBA 2, HBD 1, PSA 42.23, QED 0.69
Compound (SMILES): CCCCCC(=O)N(CC(=O)N(CC)CC(=O)N(CC(=O)N(CC(N)=O)CC(C)C)CC(C)C)Cc1ccc(CP(=O)(O)O)cc1
InChIKey: HOOZDGBBITXVTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of binding to human ZAP-70 SH2 domain
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 667.78, ALogP 2.58, HBA 6, HBD 3, PSA 181.86, QED 0.13
Compound (SMILES): COC(=O)C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O
InChIKey: BJBWAJBJZYBYIT-JURCDPSOSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNI1
Assay: Binding affinity against human Elastase
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 438.48, ALogP -1.26, HBA 7, HBD 2, PSA 142.19, QED 0.37
Compound (SMILES): COC1=CCC(OC)C=C1COc1ccc(O)c(C(=O)O)c1
InChIKey: LJGZGWLYDULDPC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-R Tyrosine kinase (TK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.31, ALogP 2.34, HBA 5, HBD 2, PSA 85.22, QED 0.84
Compound (SMILES): CCOC(=O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: ISXQJHAPGCZYMI-VGWMRTNUSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNI1
Assay: Binding affinity against human Elastase
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 492.53, ALogP -0.05, HBA 8, HBD 4, PSA 169, QED 0.23
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3)C(=O)O
InChIKey: OPMKMCOJTGUVGA-IRECNROUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The opioid receptor affinity(Ki) was evaluated by competition with [3H]DAMGO (mu) on guinea pig brain membranes
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 573.6, ALogP 2.23, HBA 7, HBD 6, PSA 172.42, QED 0.25
Compound (SMILES): NCCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: DVRSRASKPMXITA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 288.46, ALogP 4, HBA 3, HBD 2, PSA 38.05, QED 0.82
Compound (SMILES): CN(C)Cc1cc2c(cc1OC(=O)Nc1ccccc1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: CBXFNMRCSJBKBI-GGAORHGYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte acetylcholinesterase.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.52, ALogP 3.73, HBA 5, HBD 1, PSA 48.05, QED 0.86
Compound (SMILES): CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(F)(F)C(F)(F)F
InChIKey: QZNALCLAYUARIR-ZHOIUTETSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 446.46, ALogP 7.24, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): O=C(O)CNC(=O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3
InChIKey: WOEJGSIUPIRJEQ-PPIWYSOJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The opioid receptor affinity(Ki) was evaluated by competition with [3H]DAMGO (mu) on guinea pig brain membranes
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 515.57, ALogP 2.39, HBA 6, HBD 5, PSA 135.12, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3)C(=O)O
InChIKey: SIUVQQDAATZZEL-YFMZUUBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The opioid receptor affinity(Ki) was evaluated by competition with [3H]DAMGO (mu) on guinea pig brain membranes
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 614.7, ALogP 2.02, HBA 7, HBD 8, PSA 197.02, QED 0.1
Compound (SMILES): O=C1c2cccc(F)c2C(=O)N1CCCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: ISWUHEUWAVWBQS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.5, ALogP 5, HBA 3, HBD 1, PSA 56.41, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCCCCN1CC=C(c3c[nH]c4ccccc34)CC1)C2=O
InChIKey: MOJPVHLAGWNFCV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.55, ALogP 5.03, HBA 3, HBD 1, PSA 56.41, QED 0.42
Compound (SMILES): Cc1cccc2c1C(=O)N(CCCCCN1CC=C(c3c[nH]c4ccccc34)CC1)C2=O
InChIKey: XRYOHUILNZTLBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 427.55, ALogP 5.03, HBA 3, HBD 1, PSA 56.41, QED 0.42
Compound (SMILES): CCCN(CCC)C1(c2cc3ccccc3s2)CCCCC1
InChIKey: QUUZTLVOWZZZSZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 315.53, ALogP 6.18, HBA 2, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCCN(CC)C1(c2cc3ccccc3s2)CCCCC1
InChIKey: IMEPHTDHCZKKGT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 301.5, ALogP 5.79, HBA 2, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): O=C(O)c1cc2c(Cl)cccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: UFJKKGHGPPWTHG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 354.62, ALogP 5.35, HBA 2, HBD 1, PSA 42.23, QED 0.69
Compound (SMILES): O=C(O)c1c(Cl)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: NNPQIUTXUNUYCF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 354.62, ALogP 5.35, HBA 2, HBD 1, PSA 42.23, QED 0.69
Compound (SMILES): CCC(CC)CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C(C)C
InChIKey: PVSQUIGEHLYWJX-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 603.78, ALogP 6.41, HBA 6, HBD 2, PSA 106.5, QED 0.19
Compound (SMILES): CCCn1cc(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(C(=O)NCC(CC)CC)ccc21
InChIKey: SFUHAQSAHIXXMI-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 603.79, ALogP 6.24, HBA 6, HBD 2, PSA 106.5, QED 0.19
Compound (SMILES): CCC(CC)CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2CC
InChIKey: NHBOZBZJAXWNKL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 589.76, ALogP 5.85, HBA 6, HBD 2, PSA 106.5, QED 0.22
Compound (SMILES): O=C(O)c1cc2c(C(F)(F)F)cccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: TZQBEOIFWBUYFK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 388.17, ALogP 5.71, HBA 2, HBD 1, PSA 42.23, QED 0.62
Compound (SMILES): COC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: NOFICVMLKCZZHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent DNA synthesis in ER 22 cells incubated with [3H]TdR
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.29, ALogP 2.2, HBA 6, HBD 4, PSA 99.02, QED 0.51
Compound (SMILES): COC(=O)c1cc(CCc2cc(OC)ccc2OC)ccc1O
InChIKey: GZOFTOHENYHNMS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-R Tyrosine kinase (TK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.35, ALogP 2.98, HBA 5, HBD 1, PSA 64.99, QED 0.83
Compound (SMILES): COc1ccc(OC)c(CNc2ccc(O)c(C(=O)O)c2)c1
InChIKey: JJLIONLDXUJJOW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-R Tyrosine kinase (TK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.31, ALogP 2.72, HBA 5, HBD 3, PSA 88.02, QED 0.71
Compound (SMILES): Cc1cc(C)c(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c(C)c1
InChIKey: HBELXDSVRMNXTN-GGAORHGYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte acetylcholinesterase.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.5, ALogP 4.59, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: JGAGHIIOCADQOV-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte acetylcholinesterase.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.45, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): COC(=O)CCC(=O)NCCCC[C@H](NS(=O)(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: WRCDPTWUTSGXIE-RVBWGZEVSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNI1
Assay: Binding affinity against human Elastase
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 706.82, ALogP 2.75, HBA 8, HBD 3, PSA 168.05, QED 0.16
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(C)cc3c2C)c(S(C)(=O)=O)c1
InChIKey: IUFSBHWVVCGHPE-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity against human chymase
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 453.56, ALogP 3.51, HBA 7, HBD 1, PSA 106.61, QED 0.59
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(-c2ccccc2)c1OCC(F)F
InChIKey: BAIGWCRSVOZJCQ-SPIHLYAOSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 426.5, ALogP 7.11, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): O=C(O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3
InChIKey: CSUXYXHTJTUDSO-UIHGGPOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The opioid receptor affinity(Ki) was evaluated by competition with [3H]DAMGO (mu) on guinea pig brain membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 458.51, ALogP 3.27, HBA 5, HBD 4, PSA 106.02, QED 0.48
Compound (SMILES): O=C1NCCN1C1(c2cc3ccccc3s2)CCCCC1
InChIKey: TXGVKKIDVAHEDJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 300.43, ALogP 4.09, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Cc1cc2c(cc1OC(=O)Nc1ccccc1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: XXRVJIACNHMGJG-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte acetylcholinesterase.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 351.45, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): CNC(=O)Oc1cc2c(cc1C)N(C)[C@H]1N(C)CC[C@@]21C
InChIKey: LWKZVVXKVJQNHR-ZBFHGGJFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte acetylcholinesterase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.38, ALogP 2.08, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CCCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
InChIKey: UXAOHICPAFHSTJ-HYFQCHPWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 460.48, ALogP 7.63, HBA 2, HBD 1, PSA 46.53, QED 0.17
Compound (SMILES): COc1nc2c(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(C)=O)nc4)c3C)cccc2n1C
InChIKey: JBCIXCINGMZKOY-NTCAYCPXSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 570.65, ALogP 3.92, HBA 8, HBD 2, PSA 127.68, QED 0.28
Compound (SMILES): COc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)cccc2n1C
InChIKey: AZGZSEGUTUYBMW-LFIBNONCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 624.53, ALogP 4.96, HBA 7, HBD 1, PSA 106, QED 0.25
Compound (SMILES): CCCN(CCC)C1CCc2cc(CCc3ccc(OC)cc3)ccc2C1
InChIKey: OUVWNMTXUYBAHT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 365.56, ALogP 5.46, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CCCN(CCC)C1CCc2cc(CCc3ccccc3)ccc2C1
InChIKey: HCNYNWZHRZQZAX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 335.54, ALogP 5.45, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CCCN(CCC)C1CCc2cc(CCc3ccc(/C(C)=N\O)cc3)ccc2C1
InChIKey: GFAFSCXGLIXHFV-OOAXWGSJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.59, ALogP 5.65, HBA 3, HBD 1, PSA 35.83, QED 0.34
Compound (SMILES): Cc1cc(C)cc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c1
InChIKey: MMFNDUBHUKJLAW-IRLDBZIGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte acetylcholinesterase.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 365.48, ALogP 4.28, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1C
InChIKey: ZNMNCVVGCVWVBQ-IRLDBZIGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte acetylcholinesterase.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 365.48, ALogP 4.28, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1
InChIKey: NKJRRVBTMYRXRB-GGAORHGYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte acetylcholinesterase.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 379.5, ALogP 4.79, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(F)cc3c2C)c(S(C)(=O)=O)c1
InChIKey: HQGLOZAWIWWMET-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity against human chymase
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 457.53, ALogP 3.34, HBA 7, HBD 1, PSA 106.61, QED 0.59
Compound (SMILES): CNCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: BYHRVWUKCOPJNF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 288.46, ALogP 3.87, HBA 3, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): CCOC(=O)C(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC)C(C)C
InChIKey: YSTCCBDGZQEDDG-FPXQBCRKSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNI1
Assay: Binding affinity against human Elastase
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 576.59, ALogP -0.15, HBA 9, HBD 3, PSA 177.28, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)C(F)(F)F
InChIKey: KRPOBUBNNHJTKL-OVFSYLBISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was evaluated In vitro for inhibition of human neutrophil elastase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 641.71, ALogP 2.34, HBA 7, HBD 3, PSA 144.99, QED 0.34
Compound (SMILES): CCCCN(CCCC)C1(c2cc3ccccc3s2)CCCCC1
InChIKey: FYLDYQIIWMXKFP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 343.58, ALogP 6.96, HBA 2, HBD 0, PSA 3.24, QED 0.5
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(ccc(CCc3ccccc3)c2OC)C1
InChIKey: YFMHFOQRZFIVPU-HSZRJFAPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 365.56, ALogP 5.46, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
InChIKey: CBZASUFZCYJPCI-ZHOIUTETSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 446.46, ALogP 7.24, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
InChIKey: IXJIVOFEKLAPRC-GNFXPBCZSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 432.43, ALogP 6.85, HBA 2, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): CCN(CC)C1(c2cc3ccccc3s2)CCCCC1
InChIKey: WKRWVJXELQORRD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 287.47, ALogP 5.4, HBA 2, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCCCN(C)C1(c2cc3ccccc3s2)CCCCC1
InChIKey: CDEWSOYXGXDKRP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 301.5, ALogP 5.79, HBA 2, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c(C)c1
InChIKey: RQHQYLYBYIHRCT-IRLDBZIGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte acetylcholinesterase.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 365.48, ALogP 4.28, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccc(F)cc2)cc(C(C)C)c1OCC(F)F
InChIKey: JMSNTCCDXKQCFG-QIBCAMHUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 444.49, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2sc3ccccc3c2C)c(S(C)(=O)=O)c1
InChIKey: CTISKWODTPFXJU-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity against human chymase
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.54, ALogP 3.2, HBA 7, HBD 1, PSA 106.61, QED 0.61
Compound (SMILES): NCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: BEWCXECPBGFBQL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 274.43, ALogP 3.61, HBA 3, HBD 2, PSA 38.05, QED 0.89
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: GROMGWYELYMCIC-ORYMTKCHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte Elastase
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 761.84, ALogP 4.78, HBA 8, HBD 4, PSA 172.24, QED 0.16
Compound (SMILES): CCCCN(CCCC)C(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C
InChIKey: RPZBBNREDNZDOJ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 603.79, ALogP 6.25, HBA 6, HBD 1, PSA 97.71, QED 0.19
Compound (SMILES): CCCC1CCN(C(=O)c2ccc3c(c2)c(Cc2ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc2OC)cn3C)CC1
InChIKey: BKGSUGSWIUZRIB-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 601.77, ALogP 5.86, HBA 6, HBD 1, PSA 97.71, QED 0.26
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cc(CS(=O)(=O)c3ccc(I)cc3)ccc2C1
InChIKey: IZZMBWJXQOJUHH-JOCHJYFZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 511.47, ALogP 5.24, HBA 3, HBD 0, PSA 37.38, QED 0.46
Compound (SMILES): CCCN(CCC)C1CCc2cc(CSc3ccc(OC)cc3)ccc2C1
InChIKey: ZFEFDWZMIMRBOX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 383.6, ALogP 5.97, HBA 3, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(O)c3c2C(F)(F)F)cc1)C(=O)O
InChIKey: QMDKLKMYZJMJMO-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Inhibitory activity against hog liver Folyl polyglutamate synthetase (FPGS)
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 492.46, ALogP 2.47, HBA 8, HBD 6, PSA 176.48, QED 0.26
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c(S(C)(=O)=O)c1C
InChIKey: KGXXQONCTPQGOO-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity against human chymase
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 488.01, ALogP 4.16, HBA 7, HBD 1, PSA 106.61, QED 0.54
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1C(=O)OC
InChIKey: IDUZMOQQLHTJND-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity against human chymase
Measurement: IC50 = 4208 nM (pChEMBL 5.380000114440918)
Descriptors: MW 453.93, ALogP 4.24, HBA 7, HBD 1, PSA 98.77, QED 0.58
Compound (SMILES): O=C1c2ccc(F)cc2C(=O)N1CCCCCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: FVDZPUYRYDLOSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 431.51, ALogP 4.86, HBA 3, HBD 1, PSA 56.41, QED 0.43
Compound (SMILES): Cc1ccc(/N=C/c2nc(-c3ccc(C(F)(F)F)c(F)c3)oc2O)c(C(=O)O)c1
InChIKey: HZWFVRXTMGFFHR-KTZMUZOWSA-N
Target: Holo-[acyl-carrier-protein] synthase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96618
Assay: In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.31, ALogP 4.96, HBA 5, HBD 2, PSA 95.92, QED 0.47
Compound (SMILES): CC(C)n1cnc2c(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(I)nc21
InChIKey: ALWIFIHVLQDLRQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 529.23, ALogP 5.66, HBA 5, HBD 1, PSA 55.63, QED 0.27
Compound (SMILES): O=C(O)c1cc(Br)ccc1/N=C/c1nc(-c2ccc(C(F)(F)F)c(F)c2)oc1O
InChIKey: AJOKBYWNTKOOBB-HCBMXOAHSA-N
Target: Holo-[acyl-carrier-protein] synthase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96618
Assay: In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 473.18, ALogP 5.42, HBA 5, HBD 2, PSA 95.92, QED 0.39
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)c1nccc2ccccc12
InChIKey: QXMOZKBLCRFIAZ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 426.52, ALogP 1.98, HBA 5, HBD 3, PSA 117.26, QED 0.5
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)c1ccc2ccccc2n1
InChIKey: OWSUSRRECBEBIZ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.52, ALogP 1.98, HBA 5, HBD 3, PSA 117.26, QED 0.5
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FMQURVHYTBGYSQ-UHFFFAOYSA-H
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: The compound was evaluated for antagonist activity against recombinant human P2X purinoceptor 1 (P2X1 )
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1031
Compound (SMILES): Cc1cc(-c2c(F)cc3c4nn(C5CCCCC5)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1
InChIKey: HTFKMEUHGVSKQP-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of calf thymus DNA/ethidium bromide complex formation.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.52, ALogP 6.1, HBA 5, HBD 0, PSA 52.71, QED 0.38
Compound (SMILES): Oc1c2c(nc3ccccc13)C(c1ccc3c(c1)OCO3)N(c1ncccn1)C2
InChIKey: OFCFRIBTCIXCPK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Phosphodiesterase 5 activity of human corpus cavernosum
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 384.39, ALogP 3.57, HBA 7, HBD 1, PSA 80.6, QED 0.57
Compound (SMILES): COc1ccc(-c2cnc(N3Cc4c(nc5ccccc5c4O)[C@H]3c3ccc4c(c3)CCO4)nc2)cc1
InChIKey: MVMQGWXVSBNFLB-MUUNZHRXSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Phosphodiesterase 5 activity of human corpus cavernosum
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 488.55, ALogP 5.45, HBA 7, HBD 1, PSA 80.6, QED 0.36
Compound (SMILES): COc1ccc(-c2cnc(N3Cc4c(nc5ccccc5c4O)C3c3ccc4c(c3)CCO4)nc2)cc1
InChIKey: MVMQGWXVSBNFLB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Phosphodiesterase 5 activity of human corpus cavernosum
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 488.55, ALogP 5.45, HBA 7, HBD 1, PSA 80.6, QED 0.36
Compound (SMILES): O=C(O)c1cc(Cl)ccc1/N=C/c1nc(-c2ccc(C(F)(F)F)c(F)c2)oc1O
InChIKey: ZJBPGCFRAKGMSZ-HCBMXOAHSA-N
Target: Holo-[acyl-carrier-protein] synthase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96618
Assay: In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 428.73, ALogP 5.31, HBA 5, HBD 2, PSA 95.92, QED 0.43
Compound (SMILES): O=C(O)c1cc(F)ccc1/N=C/c1nc(-c2ccc(C(F)(F)F)cc2)oc1O
InChIKey: IJJIBGSVTWXIMJ-LIMNOBDPSA-N
Target: Holo-[acyl-carrier-protein] synthase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96618
Assay: In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 394.28, ALogP 4.65, HBA 5, HBD 2, PSA 95.92, QED 0.5
Compound (SMILES): CCn1cc(C2=CCCN(C)C2)nn1
InChIKey: BFFNUXCFIAZLRG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 192.27, ALogP 1.02, HBA 4, HBD 0, PSA 33.95, QED 0.7