lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@]12CCc3c(sc4cc(O)ccc34)[C@@H]1CC[C@H]2O
InChIKey: BFURSXBSEDPUOS-JGGQBBKZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 274.38, ALogP 3.8, HBA 3, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: OVTIIUFRQNZQPR-RRXGRGEISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 767.88, ALogP 6.31, HBA 6, HBD 6, PSA 182.13, QED 0.1
Compound (SMILES): COc1ccc(C[C@@H](NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1
InChIKey: AVKLNDGGPQGOGK-JTOZRDNLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 781.91, ALogP 6.61, HBA 6, HBD 5, PSA 171.13, QED 0.11
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cn[nH]c1
InChIKey: MIRUIVSVSJTQDQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 319.19, ALogP 4, HBA 2, HBD 2, PSA 48.91, QED 0.77
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: NVIJFOMRABGFQA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 479.54, ALogP 5.11, HBA 8, HBD 1, PSA 103.14, QED 0.34
Compound (SMILES): COc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: YPPFHWFXNYPRSR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.47, ALogP 3.66, HBA 4, HBD 2, PSA 83.03, QED 0.68
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)(c2cncnc2)n2ccnc2)cc1
InChIKey: PWNCFCILBAAISL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 381.27, ALogP 4.82, HBA 4, HBD 0, PSA 43.6, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)CN(CCCCN(C)C)CC2
InChIKey: GYOHDBSQAACLOI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal membranes using [3H]-SCH- 23390 as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.55, ALogP 4.04, HBA 4, HBD 0, PSA 24.94, QED 0.64
Compound (SMILES): O=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Cl)cnc32)CC1
InChIKey: UODWPHFDWPEGQJ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Compound was tested for the inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 464.4, ALogP 5.55, HBA 3, HBD 0, PSA 46.09, QED 0.5
Compound (SMILES): CN(C)CCCCN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1
InChIKey: AEFMBWDXTMRYHD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal membranes using [3H]-SCH- 23390 as radioligand.
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 417.39, ALogP 4.49, HBA 3, HBD 1, PSA 26.71, QED 0.7
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CCOC(=O)CCC(=O)O)C2=O)c1
InChIKey: ILXSUGQVCXNIOG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 528.57, ALogP 3.73, HBA 6, HBD 3, PSA 137.4, QED 0.36
Compound (SMILES): CO[C@H]1N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC(=O)C1(C)Cl
InChIKey: GEKYZSAIEIUJRJ-UTZLRVPFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration in vitro against HIV-1-infected CEM cells relative to uninfected untreated controls
Measurement: EC50 = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 333.73, ALogP 0.29, HBA 6, HBD 2, PSA 136.86, QED 0.33
Compound (SMILES): CCO[C@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@]1(C)Br
InChIKey: PEXTUNYSUGCNRK-STFXTODYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration in vitro against HIV-1-infected CEM cells relative to uninfected untreated controls
Measurement: EC50 = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 392.21, ALogP 0.84, HBA 6, HBD 2, PSA 136.86, QED 0.31
Compound (SMILES): CCCCCCS(=O)(=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIKey: TZMHWABYBJSOTM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro acyl-coenzyme A:cholesterol acyltransferase inhibition in rat liver microsomes
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 380.51, ALogP 5.16, HBA 4, HBD 0, PSA 59.92, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: IPXXCHBHENUGEM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 412.49, ALogP 4.27, HBA 3, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): C[C@]12CCc3c(sc4cc(O)ccc34)[C@@H]1CC[C@H]2O
InChIKey: BFURSXBSEDPUOS-BJJXKVORSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 274.38, ALogP 3.8, HBA 3, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(CCC(O)c3ccccc3)CC2)cc1
InChIKey: DCVWTZSLJPJYFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.41, ALogP 2.84, HBA 5, HBD 1, PSA 69.85, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIKey: KYRUTHCQKFYOBC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 414.47, ALogP 3.66, HBA 4, HBD 2, PSA 83.03, QED 0.68
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccccc2[N+](=O)[O-])N=C(c2ccccc2)c2ccccc21
InChIKey: OMMUFFDOCUDYMZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 429.44, ALogP 3.56, HBA 5, HBD 2, PSA 116.94, QED 0.49
Compound (SMILES): O=C(COc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PXLNNXUUFHRPRE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.5, ALogP 3.99, HBA 9, HBD 1, PSA 112.37, QED 0.35
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1nnn[nH]1
InChIKey: UDOSTAIPHGRUEC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 321.17, ALogP 2.79, HBA 4, HBD 2, PSA 74.69, QED 0.78
Compound (SMILES): C[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: UNLVZLHANKRKSG-QFBILLFUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 449.53, ALogP 2.91, HBA 4, HBD 3, PSA 108.13, QED 0.36
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)COc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GOYAQHRLQPUEKB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 445.48, ALogP 3.8, HBA 9, HBD 1, PSA 112.37, QED 0.39
Compound (SMILES): CN(C)CCCCN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: KEVIJPFNAZWWIS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal membranes using [3H]-SCH- 23390 as radioligand.
Measurement: Ki = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 354.49, ALogP 3.43, HBA 4, HBD 2, PSA 46.94, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccncc2)(c2ccc(Cl)cc2)n2ccnc2)cc1
InChIKey: FMSLCMMRZSDJBX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.28, ALogP 5.43, HBA 3, HBD 0, PSA 30.71, QED 0.47
Compound (SMILES): CCCCCC[S+]([O-])c1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIKey: GJWUBEJVSBCJLF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro acyl-coenzyme A:cholesterol acyltransferase inhibition in rat liver microsomes
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 364.51, ALogP 5.5, HBA 3, HBD 0, PSA 48.84, QED 0.39
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)(c2ccns2)n2ccnc2)cc1
InChIKey: NINGDVQPAKVIDK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 386.31, ALogP 5.49, HBA 4, HBD 0, PSA 30.71, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(CCC(Oc3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1
InChIKey: WIAJLSSJTOJBIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.51, ALogP 5.95, HBA 5, HBD 0, PSA 58.85, QED 0.29
Compound (SMILES): O=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIKey: QYBJCLDZOWCVDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.4, ALogP 2.99, HBA 5, HBD 0, PSA 66.69, QED 0.46
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: GLXOCJNYTLJXSA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 429.44, ALogP 3.56, HBA 5, HBD 2, PSA 116.94, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2ccc3ccccc3c2)CC1
InChIKey: XDJFULURKYWPBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 376.5, ALogP 4.09, HBA 4, HBD 1, PSA 35.94, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
InChIKey: BXLSCEOVEPCFSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 382.53, ALogP 4.16, HBA 5, HBD 1, PSA 35.94, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccncc3N(C)C2=O)c1
InChIKey: PGXLLGYCZGYICG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 399.45, ALogP 3.35, HBA 4, HBD 2, PSA 86.69, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3cccnc3N(C)C2=O)c1
InChIKey: ZOQCSOFSLFDFSK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 399.45, ALogP 3.35, HBA 4, HBD 2, PSA 86.69, QED 0.71
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: XKFUMWBMSCFOSW-ZEQRLZLVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro binding affinity against porcine TACE
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 476.58, ALogP 3.91, HBA 6, HBD 3, PSA 103.79, QED 0.35
Compound (SMILES): COc1ccc(CN2CN(c3ccccc3)C3(CCN(CCCC(=O)c4ccc(F)cc4)CC3)C2=O)cc1
InChIKey: ARMCHIDXFRTTKY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 by displacing [3H]spiperone
Measurement: Ki = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 515.63, ALogP 5.14, HBA 5, HBD 0, PSA 53.09, QED 0.37
Compound (SMILES): CCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: PQBVNXQHADVWCG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 by displacing [3H]spiperone
Measurement: Ki = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 423.53, ALogP 3.95, HBA 4, HBD 0, PSA 43.86, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc(OCCCCC(C)(C)C(=O)O)nc3ccccc23)cc1
InChIKey: PXNIKYNWMFJIBY-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 377.48, ALogP 5.87, HBA 3, HBD 1, PSA 59.42, QED 0.5
Compound (SMILES): CNCCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: XHQACDRSGQESLC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: In vitro inhibition of K+ induced contractions of the isolated rat aorta.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 378.58, ALogP 4.17, HBA 4, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): Cc1nc(NCC(F)(F)F)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: HZGGCNNRGLDYTI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.29, ALogP 3.91, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): Cc1nc(NCc2ccccc2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: PYFUXZITMZTXHJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 314.39, ALogP 4.55, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): CC(C)Cc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: RAGSYSHCQRKBJK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 334.47, ALogP 4.81, HBA 3, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc(OCCCCC(C)C(=O)O)nc(-c3ccccc3)c2)cc1
InChIKey: ISBLSCGDCSQHLM-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.5, ALogP 5.99, HBA 3, HBD 1, PSA 59.42, QED 0.46
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3ccc(Cl)cc3)cc2n1
InChIKey: MJKQJDLIJYSONA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 326.83, ALogP 4.58, HBA 3, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): Brc1cccc(Nc2ncnc3ccc(N/N=N/Cc4ccccn4)cc23)c1
InChIKey: ASHLBSIWNNFRBC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated from A431 (human carcinoma).
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 434.3, ALogP 5.51, HBA 6, HBD 2, PSA 87.45, QED 0.31
Compound (SMILES): COCC/N=N/Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BXSIIPHCRZNAEI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated from A431 (human carcinoma).
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 401.27, ALogP 4.56, HBA 6, HBD 2, PSA 83.79, QED 0.34
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCC(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIKey: ROHIWLMIZZHECP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 422.44, ALogP 2.17, HBA 5, HBD 5, PSA 158.51, QED 0.26
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(c1)C(=O)CC(C13CC4CC(CC(C4)C1)C3)O2
InChIKey: OJPMHVDRKLRGSZ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.46, ALogP 2.82, HBA 5, HBD 1, PSA 95.69, QED 0.87
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(c1)C(=O)CC(C1CCCCC1)O2
InChIKey: WKIWUSGIWISWKH-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 325.39, ALogP 2.18, HBA 5, HBD 1, PSA 95.69, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CCc2ccccc2)C(=O)O)cc1
InChIKey: WTDVMSFXXBREEA-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 488.65, ALogP 4.01, HBA 4, HBD 2, PSA 103.78, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)Cc2ccccc2)C(=O)O)cc1
InChIKey: MKBAUSSLCWHFEC-QHCPKHFHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 474.62, ALogP 3.62, HBA 4, HBD 2, PSA 103.78, QED 0.43
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: NMMBVQWYWVQIEA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 384.44, ALogP 3.65, HBA 3, HBD 2, PSA 73.8, QED 0.72
Compound (SMILES): N=C(N)Nc1ccc(C2CC(=O)O/C(=C\I)C2)cc1
InChIKey: COQHRXZDELUWKF-XFFZJAGNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for its binding affinity against the enzyme trypsin
Measurement: Ki = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 371.18, ALogP 2.69, HBA 3, HBD 3, PSA 88.2, QED 0.32
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)CN2c1ccccc1)c1ccc(F)cc1
InChIKey: LUQXMQICZKCESV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 by displacing [3H]spiperone
Measurement: Ki = 0.119 nM (pChEMBL 9.920000076293945)
Descriptors: MW 530.6, ALogP 5.04, HBA 6, HBD 0, PSA 87, QED 0.22
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccc(N)cc2)c2ccccc2n1)C(=O)O
InChIKey: CCAHDZNXPZTVOL-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.47, ALogP 5.14, HBA 4, HBD 2, PSA 85.44, QED 0.42
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccc([N+](=O)[O-])cc2)c2ccccc2n1)C(=O)O
InChIKey: WLEGGOQVHTYVEK-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 408.45, ALogP 5.47, HBA 5, HBD 1, PSA 102.56, QED 0.29
Compound (SMILES): COc1ccc(-c2cc(OCCCCC(C)(C)C(=O)O)nc3ccccc23)cc1
InChIKey: XKGWKDJMXSSHLI-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 393.48, ALogP 5.57, HBA 4, HBD 1, PSA 68.65, QED 0.48
Compound (SMILES): Cc1nc(NCCN2CCOCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: YBEGHUINUFMBSU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.43, ALogP 2.68, HBA 5, HBD 2, PSA 66.07, QED 0.75
Compound (SMILES): CC(C)Oc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: LPICDXCDOPBKBN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q27793
Assay: Inhibition of recombinant Trypanosoma cruzi DHFR-TS assessed as inhibition constant
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 258.32, ALogP 2.02, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): CCCCCC(CC)CNc1[nH]c(C)nc2cc(-c3ccccc3)nc1-2
InChIKey: NCFZGLGFTBPAMI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 350.51, ALogP 5.9, HBA 3, HBD 2, PSA 53.6, QED 0.47
Compound (SMILES): CC(CCCCOc1cc(-c2ccc(Cl)cc2)cc(-c2ccccc2)n1)C(=O)O
InChIKey: LLXWFRMECZGHPV-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.91, ALogP 6.34, HBA 3, HBD 1, PSA 59.42, QED 0.42
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3cccc(Cl)c3)cc2n1
InChIKey: USJQJNSJQVRFME-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 326.83, ALogP 4.58, HBA 3, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): CCCN(c1ccccn1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: GRIXLMZYDOACAH-GKFGNYHGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 518.75, ALogP 5.51, HBA 5, HBD 1, PSA 59.91, QED 0.45
Compound (SMILES): CN(CCC(=O)NC(CC(=O)O)c1ccccc1)C(=O)c1cc2cc(C(=N)N)ccc2o1
InChIKey: BKAFLTJDDHLGDJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 436.47, ALogP 2.51, HBA 5, HBD 4, PSA 149.72, QED 0.3
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3Cl)cc2n1
InChIKey: LYFPCBGOYOGNDN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 326.83, ALogP 4.58, HBA 3, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCC(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIKey: UGKKDGNUAFUSLV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.41, ALogP 1.78, HBA 5, HBD 5, PSA 158.51, QED 0.28
Compound (SMILES): Cc1nc(N2CCNCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: NSXVEESHYBAFSC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 293.37, ALogP 2.34, HBA 4, HBD 2, PSA 56.84, QED 0.76
Compound (SMILES): C=CCN(c1ncccn1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: PDHAEKCRTLZPTQ-XTEPFMGCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 487.69, ALogP 4.76, HBA 5, HBD 0, PSA 52.57, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1C
InChIKey: GTEAALAUDHLJLZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 412.49, ALogP 4.27, HBA 3, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)(c2cn[nH]c2)n2ccnc2)cc1
InChIKey: FKCARZHIWKBDJK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 10.99 nM (pChEMBL 7.960000038146973)
Descriptors: MW 369.25, ALogP 4.75, HBA 3, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): CCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: BEACRNXDXGMHKJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Leishmania major.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 244.3, ALogP 1.63, HBA 5, HBD 2, PSA 87.05, QED 0.85
Compound (SMILES): Nc1ncc(Cc2cccc(OC3CCCCO3)c2)c(N)n1
InChIKey: CRNNZXXXIAOSKP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Leishmania major.
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 300.36, ALogP 2.14, HBA 6, HBD 2, PSA 96.28, QED 0.9
Compound (SMILES): Cc1cc2cc(-c3ccccc3)[nH]c2c(N2CCCCC2)n1
InChIKey: LRAOKLXLNUXTHY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 291.4, ALogP 4.53, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)c(F)c2n1
InChIKey: ZYTIZIQINVOMRM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 310.38, ALogP 4.06, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CCN(CC)c1[nH]c(C)nc2cc(-c3ccccc3)nc1-2
InChIKey: XJBMYHAUXNCOJB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 280.37, ALogP 3.73, HBA 3, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nc-2c(NCc2ccc(C)o2)[nH]1
InChIKey: IGKJRLHVZFZSLM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 318.38, ALogP 4.4, HBA 4, HBD 2, PSA 66.74, QED 0.59
Compound (SMILES): FC(F)(F)c1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: NBHPNSCLYKSKNV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 346.36, ALogP 4.63, HBA 3, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CCOCCCNc1[nH]c(C)nc2cc(-c3ccccc3)nc1-2
InChIKey: AOUDXLRKSRVOHO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 310.4, ALogP 3.72, HBA 4, HBD 2, PSA 62.83, QED 0.65
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: XFTMEFVDXFMXNJ-MGCKMXKFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 650.74, ALogP 0.29, HBA 7, HBD 8, PSA 227.27, QED 0.16
Compound (SMILES): CC(CC(=O)NC(CC(=O)O)c1ccccc1)NC(=O)c1cc2cc(C(=N)N)ccc2o1
InChIKey: WUZSNWBBAUJIQE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 436.47, ALogP 2.56, HBA 5, HBD 5, PSA 158.51, QED 0.26
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(c1)CCC(C1CCCCC1)O2
InChIKey: BRXDSFPURDLNJC-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.4, ALogP 2.54, HBA 4, HBD 1, PSA 78.62, QED 0.93
Compound (SMILES): CC(=O)N1CCN(c2[nH]c(C)nc3cc(-c4ccccc4)nc2-3)CC1
InChIKey: SSDZDEJUZLMUDX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 335.41, ALogP 2.55, HBA 4, HBD 1, PSA 65.12, QED 0.78
Compound (SMILES): C=CCN(c1ccc(C(F)(F)F)cn1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: VMXYUCYCVWLMDE-LITSAYRRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 554.7, ALogP 6.38, HBA 4, HBD 0, PSA 39.68, QED 0.36
Compound (SMILES): Cc1nc(N2CCOCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: NKXMCMLNRMDHQV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 294.36, ALogP 2.77, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): Cc1nc(N2CC=CCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: TWLIUGAORMLTCW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 290.37, ALogP 3.7, HBA 3, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): Cc1nc(N2CCCCC2)c2nc(CC3CCCCC3)cc-2[nH]1
InChIKey: HRSVGROBJUUJPT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 312.46, ALogP 4.33, HBA 3, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): Cc1nc(N2CC=CC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: DATDMIKCBGKSRY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 276.34, ALogP 3.31, HBA 3, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): CCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c(C)c1=O
InChIKey: QYWOKSWQOFWEDE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro acyl-coenzyme A:cholesterol acyltransferase inhibition in rat liver microsomes
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 346.47, ALogP 5.47, HBA 3, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): COc1ccccc1NC(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: LCXMDFBFVZFXEB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 414.47, ALogP 3.66, HBA 4, HBD 2, PSA 83.03, QED 0.68
Compound (SMILES): O=C(COc1ccccc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: DSJNSMNLGNQEBL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.53, ALogP 4.38, HBA 9, HBD 1, PSA 112.37, QED 0.32
Compound (SMILES): CCCCCOc1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIKey: QFSCXOONTCQBKQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro acyl-coenzyme A:cholesterol acyltransferase inhibition in rat liver microsomes
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 318.42, ALogP 5.38, HBA 3, HBD 0, PSA 35.01, QED 0.55
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)(c2ncc[nH]2)n2ccnc2)cc1
InChIKey: XLUUKUXFWBTTMH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 9.397 nM (pChEMBL 8.029999732971191)
Descriptors: MW 369.25, ALogP 4.75, HBA 3, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): Cc1nc(-c2cccnc2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: WVUPXOVXHJCBCF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 286.34, ALogP 4, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): Cc1nc(-c2ccsc2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: YGCIGWUGDRPYBR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 291.38, ALogP 4.66, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Cc1nc(C2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: PJPCROZWHDESGY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 291.4, ALogP 4.98, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nc-2c(N(C)Cc2ccco2)[nH]1
InChIKey: JNRAQJNQGGMIKQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 318.38, ALogP 4.11, HBA 4, HBD 1, PSA 57.95, QED 0.61
Compound (SMILES): c1ccc(-c2cc3nc(-c4ccccc4)[nH]c(N4CCCCC4)c-3n2)cc1
InChIKey: HPWUFPQHXPUHAQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 354.46, ALogP 5.23, HBA 3, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccccc2)n1
InChIKey: XTXDJNFPMDIHOD-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 429.44, ALogP 6.46, HBA 3, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): CN(C)CC/N=N/Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: UWEUAESWKIVNSU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated from A431 (human carcinoma).
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 414.31, ALogP 4.48, HBA 6, HBD 2, PSA 77.8, QED 0.44
Compound (SMILES): CN(c1ccccc1)c1ncnc2ccc(N/N=N/Cc3ccccn3)cc12
InChIKey: JQGXTUPDMJBRGY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated from A431 (human carcinoma).
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 369.43, ALogP 4.77, HBA 6, HBD 1, PSA 78.66, QED 0.39
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@@H](CC2CCCCC2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: MKFFMCQAFDKOJG-ZLITXJFMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 757.93, ALogP 7.33, HBA 5, HBD 5, PSA 161.9, QED 0.14
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@@H](Cc2ccsc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: RTLHXUFQPJOHPA-SICPTMOISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 757.91, ALogP 6.67, HBA 6, HBD 5, PSA 161.9, QED 0.11
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@@H](CCc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: YONVEDXWZPYSCH-OQZCAXPZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 765.91, ALogP 7, HBA 5, HBD 5, PSA 161.9, QED 0.1
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(N)=O
InChIKey: OVERVMFXBXLJBP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Ability to inhibit autophosphorylation of immunopurified p56Ick
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 204.19, ALogP 0.72, HBA 4, HBD 3, PSA 100.31, QED 0.64
Compound (SMILES): Cc1nc(N2CCN(S(C)(=O)=O)CC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: NXCBAAXOCYOGNE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 371.47, ALogP 2.01, HBA 5, HBD 1, PSA 82.19, QED 0.76
Compound (SMILES): CC(C)(CCCCOc1cc(-c2cccc(Cl)c2)c2ccccc2n1)C(=O)O
InChIKey: YMFJMOARIWDKDF-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.9, ALogP 6.22, HBA 3, HBD 1, PSA 59.42, QED 0.46
Compound (SMILES): CCCN(c1ncccn1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: PBQIQXDKWBWMSH-WIIGKZCBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 519.73, ALogP 4.91, HBA 6, HBD 1, PSA 72.8, QED 0.48
Compound (SMILES): O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(OCc2cc(Cl)cc(Cl)c2)cc1
InChIKey: WXBITLRZKLGBHW-ROUUACIJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 423.3, ALogP 4.43, HBA 4, HBD 3, PSA 87.66, QED 0.47
Compound (SMILES): O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc23)cc1
InChIKey: IKJVWZDFWJUWCD-ROUUACIJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 405.45, ALogP 3.67, HBA 5, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): COc1ccc(Cc2cc3[nH]c(C)nc(N4CCCCC4)c-3n2)cc1
InChIKey: WWHUSMQIDHWTLS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 336.44, ALogP 3.81, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): Cc1nc(N2CCCCC2)c2nc(Cc3cccc(C(F)(F)F)c3)cc-2[nH]1
InChIKey: FISNVWSCGJNCMP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 374.41, ALogP 4.82, HBA 3, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(C34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)cc2n1
InChIKey: HCWLOAJEDUTBMI-JUULQMJNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 350.51, ALogP 4.72, HBA 3, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3ccccn3)cc2n1
InChIKey: FXTBLHFIKWFGTN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 293.37, ALogP 3.32, HBA 4, HBD 1, PSA 57.7, QED 0.79
Compound (SMILES): c1ccc(C(OCCC2CCN(Cc3cccnc3)CC2)c2cccs2)cc1
InChIKey: XVRYEBUIBPTROQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of [3H]WIN-35 428 binding to dopamine transporter on rat striatal membranes.
Measurement: IC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 392.57, ALogP 5.55, HBA 4, HBD 0, PSA 25.36, QED 0.5