lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C1=C(c2cnccn2)C2CC[C@H](CC1)N2
InChIKey: OUIUWJZTMGVMCX-FTNKSUMCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Activation potency at Nicotinic acetylcholine receptor alpha3beta4, expressed as concentration required to achieve a half maximal activation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.27, ALogP 1.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): C1=C(c2cncnc2)C2CC[C@H](CC1)N2
InChIKey: PAOZWTXNJKJBTG-NUHJPDEHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Activation potency at Nicotinic acetylcholine receptor alpha3beta4, expressed as concentration required to achieve a half maximal activation
Measurement: EC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 201.27, ALogP 1.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): CCC(C)(C)/N=C(\NC#N)Nc1cccnc1
InChIKey: HKZNADVVGXKQDL-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 231.3, ALogP 2.11, HBA 3, HBD 2, PSA 73.1, QED 0.36
Compound (SMILES): CCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CC)c1=O
InChIKey: ALAWEPCLEBECQL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant A1 receptor expressed in CHOA1 cell membranes incubated for 60 mins by radioligand binding competition assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 276.34, ALogP 1.58, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\c4ccccc4)CC3)c2cc1OC
InChIKey: QXYQFOIXDASWJS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 409.52, ALogP 3.39, HBA 6, HBD 1, PSA 63.08, QED 0.4
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\c4cccc([N+](=O)[O-])c4)CC3)c2cc1OC
InChIKey: PXEYYEVRVVHFMR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 454.51, ALogP 3.29, HBA 8, HBD 1, PSA 106.22, QED 0.21
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Cc5ccncc5)cc4)CC3)c2cc1OC
InChIKey: DNJDMYKOPAOKQC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 484.56, ALogP 3.99, HBA 7, HBD 1, PSA 92.71, QED 0.44
Compound (SMILES): COC(=O)c1cc2c3c(ccc2[nH]1)OCC(CN1CCC2(CC1)C(=O)NCN2c1ccccc1)O3
InChIKey: HSOIWCPMXCWYHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor expressed in CHO cell membranes
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 476.53, ALogP 2.52, HBA 7, HBD 2, PSA 96.13, QED 0.56
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3[nH]cc(C4CCN(C)CC4)c3n2)c1
InChIKey: BLGQPNNQPFYPEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 364.45, ALogP 3.63, HBA 4, HBD 2, PSA 70.25, QED 0.74
Compound (SMILES): C#CCN(Cc1ccc2nc(OC)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: CHQUJBYQQDSTOJ-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required to inhibit 50% activity of Thymidylate synthase was determined
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 510.48, ALogP 1.76, HBA 7, HBD 4, PSA 161.92, QED 0.28
Compound (SMILES): C#CCN(Cc1ccc2nc(OC)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: AJJBCKYMURNWIQ-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required to inhibit 50% activity of Thymidylate synthase was determined
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 492.49, ALogP 1.62, HBA 7, HBD 4, PSA 161.92, QED 0.29
Compound (SMILES): CCN(Cc1ccc2nc(CF)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: JUYQQEWDJJSUES-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 484.48, ALogP 2.47, HBA 6, HBD 4, PSA 152.69, QED 0.32
Compound (SMILES): Cc1cc(C)cc(CCN(CC(=O)NC(CCC/N=C/N)B(O)O)C(=O)CCc2ccccc2)c1
InChIKey: DDCLHNTVVUNFED-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was tested.
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 480.42
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3cccs3)nc2)C(=O)O)CCCC1
InChIKey: XAGKYUKUIURART-NNBQYGFHSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of Endothelin-converting enzyme 1.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 475.64, ALogP 3.31, HBA 6, HBD 4, PSA 108.39, QED 0.42
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C2)cc1
InChIKey: LGBGBJRXINUEFH-ICSRJNTNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 449.55, ALogP 1.73, HBA 7, HBD 3, PSA 117.2, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: MAOGHLYYLNCNCI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human matrix metalloprotease-1
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 557.69, ALogP 3.2, HBA 7, HBD 3, PSA 125.04, QED 0.16
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(P(=O)(O)CP(=O)(O)O)c3)nc21
InChIKey: AVTGFEDSQVZGNK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 555.25, ALogP 4.08, HBA 7, HBD 4, PSA 154.64, QED 0.26
Compound (SMILES): CCCn1c(=O)c2c(nc(C(C3CC3)C3CC3)n2CCC)n(CCC)c1=O
InChIKey: JBFCBDIKKKXIFW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 372.51, ALogP 3.49, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): CCCn1c(=O)c2c(nc(C(C3CC3)C3CC3)n2CC(=O)O)n(CCC)c1=O
InChIKey: RBHXLLSXYPDIMG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 388.47, ALogP 2.17, HBA 7, HBD 1, PSA 99.12, QED 0.71
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIKey: MDMJLMDBRQXOOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 351.43, ALogP 4.37, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): CN1CCC(c2c[nH]c3cnc(NC(=O)c4ccc(F)cc4)nc23)CC1
InChIKey: QVHRBLXNOGAPKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 353.4, ALogP 3.16, HBA 4, HBD 2, PSA 73.91, QED 0.76
Compound (SMILES): C#CCN(Cc1ccc2nc(C(F)F)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: DQLSOZZEWXTSGQ-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 512.47, ALogP 2.96, HBA 7, HBD 4, PSA 152.95, QED 0.28
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1ccc(N(CCF)Cc2ccc3nc(CF)[nH]c(=O)c3c2)cc1)C(=O)O
InChIKey: XRNHFJOBXRIIHD-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 502.47, ALogP 2.42, HBA 6, HBD 4, PSA 152.69, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccsc2)C(=O)NO)cc1
InChIKey: NQHPVFGLBXTGFR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human matrix metalloprotease-1
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 472.65, ALogP 3.6, HBA 7, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2cccnc2)C(=O)NO)cc1
InChIKey: SSFOEYVZLXDDTG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human matrix metalloprotease-1
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 467.61, ALogP 2.93, HBA 7, HBD 2, PSA 108.83, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2cccc(OC)c2)C(=O)NO)cc1
InChIKey: ACXYSVKNGLLDLY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human matrix metalloprotease-1
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 496.65, ALogP 3.55, HBA 7, HBD 2, PSA 105.17, QED 0.25
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)Cc2ccncc2)C1
InChIKey: LMEZSWOUANEVQS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 275.39, ALogP 3.63, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCC1CCC(OC(=O)Cc2ccncc2)CC1
InChIKey: OXWFJOQWZXQYJJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 247.34, ALogP 3.14, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): O=C1C2CN(C(=O)c3sc4ccccc4c3Cl)C3(CCNCC3)C2C(=O)N1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YOFWXHCWDOJSFS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 630.01, ALogP 5.97, HBA 5, HBD 1, PSA 69.72, QED 0.29
Compound (SMILES): COc1ccccc1C(=O)N1CC2C(=O)N(C)C(=O)C2C12CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIKey: TXYUZUBLLXLHPL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 597.51, ALogP 4.09, HBA 5, HBD 0, PSA 87.23, QED 0.39
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Cc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: JXZXYAHOZFCXJD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 483.57, ALogP 4.59, HBA 6, HBD 1, PSA 79.82, QED 0.43
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cccc6ccccc56)cc4)CC3)c2cc1OC
InChIKey: YXIALFBGNGIPRI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 535.6, ALogP 5.95, HBA 7, HBD 1, PSA 89.05, QED 0.29
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4cccc(F)c4)nc23)CC1
InChIKey: ZOQSROUPADLHKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 352.41, ALogP 3.76, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccncc5)cc4)CC3)c2cc1OC
InChIKey: RITNZSZSGUPIDZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 486.53, ALogP 4.19, HBA 8, HBD 1, PSA 101.94, QED 0.43
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: KAKUZBQFLJYLJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.45, ALogP 3.63, HBA 4, HBD 2, PSA 70.25, QED 0.74
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)C1C(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)C1CN2C(=O)c1ccc2ccccc2c1
InChIKey: UGULBQBVNWXBKM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 667.63, ALogP 4.93, HBA 5, HBD 0, PSA 95.07, QED 0.29
Compound (SMILES): O=C(NCCCc1ccccc1)c1cc2c3c(ccc2[nH]1)OCC(CNCCCc1ccccc1)O3
InChIKey: XAJNHJMBQCJVMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor expressed in CHO cell membranes
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 483.61, ALogP 4.89, HBA 4, HBD 3, PSA 75.38, QED 0.27
Compound (SMILES): COC(=O)c1cc2c3c(ccc2[nH]1)OCC(CNCCCc1ccccc1)O3
InChIKey: NBCYJDUUVPJJKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor expressed in CHO cell membranes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 380.44, ALogP 3.32, HBA 5, HBD 2, PSA 72.58, QED 0.49
Compound (SMILES): COC(=O)c1cc2c3c(ccc2[nH]1)OCC(CN1CCC(Nc2ccccc2)(C(N)=O)CC1)O3
InChIKey: TZWWOCFOYDRGRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor expressed in CHO cell membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 464.52, ALogP 2.53, HBA 7, HBD 3, PSA 118.91, QED 0.48
Compound (SMILES): CCOC(=O)C1CCN(CC2COc3ccc4[nH]c(C(=O)OC)cc4c3O2)CC1
InChIKey: LWBZBWXDCWJUBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor expressed in CHO cell membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 402.45, ALogP 2.37, HBA 7, HBD 1, PSA 90.09, QED 0.77
Compound (SMILES): C#CCN(Cc1ccc2nc(C(C)C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: YYQFIQLTWZLQIO-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 504.54, ALogP 2.73, HBA 6, HBD 4, PSA 152.69, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2c(F)c(F)c(F)c(F)c2F)C(=O)NO)cc1
InChIKey: AGLYKFTUNLOGBT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human matrix metalloprotease-1
Measurement: IC50 = 19610 nM (pChEMBL 4.710000038146973)
Descriptors: MW 556.58, ALogP 4.23, HBA 6, HBD 2, PSA 95.94, QED 0.1
Compound (SMILES): CC1CCC(OC(=O)Cc2ccncc2)C1
InChIKey: YRQXIKNMAZJCOC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 219.28, ALogP 2.36, HBA 3, HBD 0, PSA 39.19, QED 0.73
Compound (SMILES): O=C(Cc1ccncc1)OC1CCCC1
InChIKey: WRJKRKBRDCTLLB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 205.26, ALogP 2.11, HBA 3, HBD 0, PSA 39.19, QED 0.71
Compound (SMILES): CCCN1CCCC(c2ccccc2O)C1
InChIKey: IPSFGCUUHLOCEI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]spiroperidol, from dopamine receptor D2 specific binding sites of rat striatal membranes
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CC1(OC(=O)Cc2ccncc2)CCCCC1
InChIKey: RSBZGEGXWDBCEX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 233.31, ALogP 2.89, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): CCCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCC)c1=O
InChIKey: OXXZALUWNURHFR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 332.45, ALogP 3.14, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CCCn1c(=O)c2c(nc(C(C3CC3)C3CC3)n2CC)n(CCC)c1=O
InChIKey: HXWAWQNTQZSAJM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.49, ALogP 3.1, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): CCCn1c(=O)c2c(nc(C(C3CC3)C3CC3)n2C)n(CCC)c1=O
InChIKey: RNTALWOKQLRKGK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 344.46, ALogP 2.62, HBA 6, HBD 0, PSA 61.82, QED 0.78
Compound (SMILES): N=C(N)c1ccc2cccc(N)c2c1
InChIKey: JXOUQPJAWDJHOP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity towards Urokinase-type plasminogen activator (urokinase)
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 185.23, ALogP 1.71, HBA 2, HBD 3, PSA 75.89, QED 0.36
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)nc23)CC1
InChIKey: HQXYOWRNDBMCID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 379.42, ALogP 3.53, HBA 5, HBD 2, PSA 104.16, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: WSZSOPNGNAEERM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.45, ALogP 3.93, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): COC(=O)c1cc2c3c(ccc2[nH]1)OCC(CN1CCC(n2c(O)nc4ccccc42)CC1)O3
InChIKey: BBLSPFIVZYOCKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor expressed in CHO cell membranes
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 462.51, ALogP 3.49, HBA 8, HBD 2, PSA 101.84, QED 0.45
Compound (SMILES): C#CCN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: AKLRDMIEXNNAPZ-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.49, ALogP 1.1, HBA 7, HBD 5, PSA 172.92, QED 0.25
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[I-].[I-]
InChIKey: JPMZIMKIQKJPBW-HWTGJJCHSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.63, ALogP 4.06, HBA 2, HBD 0, PSA 14.24, QED 0.46
Compound (SMILES): [I-].[I-].c1cc[n+](CCCCCC[n+]2ccccc2)cc1
InChIKey: NKEOJUKRMBHRLG-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 97800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 242.37, ALogP 2.52, HBA 0, HBD 0, PSA 7.76, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: AXBFSSCCVFPFFC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human matrix metalloprotease-1
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 537.66, ALogP 1.74, HBA 8, HBD 2, PSA 125.48, QED 0.24
Compound (SMILES): CCc1nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: FCSYRKVOQVMHPU-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.47, ALogP 2.15, HBA 6, HBD 5, PSA 161.48, QED 0.31
Compound (SMILES): CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl
InChIKey: SWIJYDAEGSIQPZ-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): CCCN1CCOC(c2cccc(O)c2)C1
InChIKey: WYEGTIGJSHGEID-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 2.18, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC2(CC1)C1C(=O)N(c3ccccc3)C(=O)C1CN2C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GWCNPLNSWCRPJU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 684.62, ALogP 4.81, HBA 7, HBD 0, PSA 121.1, QED 0.29
Compound (SMILES): CCO[C@@]12CCC(=O)CC13CCN(CC1CC1)C2Cc1ccc(O)c(OC)c13
InChIKey: AEDDGWOMKKVLRS-ZUEZHPSSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was evaluated by measuring the ability to displace [3H]DAMGO radioligand binding from Opioid receptor mu 1 in guinea pig brain membranes
Measurement: Ki = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 385.5, ALogP 3.21, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\c4ccc5c(c4)OCO5)CC3)c2cc1OC
InChIKey: DRJDDSOQMOZFIC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 453.52, ALogP 3.12, HBA 8, HBD 1, PSA 81.54, QED 0.37
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccc4[nH]ccc4c3O1)CC2
InChIKey: DVFLWMCCYDDTMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor expressed in CHO cell membranes
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 418.5, ALogP 2.74, HBA 5, HBD 2, PSA 69.83, QED 0.68
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: ZPBHQPNFUBDTFU-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.62, ALogP 6.78, HBA 0, HBD 0, PSA 7.76, QED 0.18
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccc4[nH]c(CO)cc4c3O1)CC2
InChIKey: UWNQTNJQOXIWHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor expressed in CHO cell membranes
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 448.52, ALogP 2.23, HBA 6, HBD 3, PSA 90.06, QED 0.57
Compound (SMILES): CN(Cc1ccc2nc(CF)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: ZBDXGGROHZVTDU-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 470.46, ALogP 2.08, HBA 6, HBD 4, PSA 152.69, QED 0.35
Compound (SMILES): C#CCN(Cc1ccc2nc(CF)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: LTFJMOXBVRLPOK-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 494.48, ALogP 2.08, HBA 6, HBD 4, PSA 152.69, QED 0.3
Compound (SMILES): CC(C)CN(C(CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MVTUAPMXVXQWFM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human matrix metalloprotease-2
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 512.7, ALogP 5.2, HBA 5, HBD 2, PSA 86.71, QED 0.2
Compound (SMILES): CCn1c(=O)c2nc(C(C3CC3)C3CC3)[nH]c2n(CC)c1=O
InChIKey: ZJXAVIPUKBSBDL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 302.38, ALogP 1.83, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5OC)cc4)CC3)c2cc1OC
InChIKey: BJBJKLHEXNYDIT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 515.57, ALogP 4.8, HBA 8, HBD 1, PSA 98.28, QED 0.37
Compound (SMILES): CCCCn1c(=O)c2nc(C(C3CC3)C3CC3)[nH]c2n(CCCC)c1=O
InChIKey: GMRWZHXYIPEMGX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 358.49, ALogP 3.39, HBA 5, HBD 1, PSA 72.68, QED 0.75
Compound (SMILES): CN1C(=O)C2CN(S(=O)(=O)c3ccc4ccccc4c3)C3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2C1=O
InChIKey: BLMXPQBNRUSVOP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 653.6, ALogP 4.79, HBA 5, HBD 0, PSA 95.07, QED 0.3
Compound (SMILES): C=CCN1CCC23CC(=O)CC[C@@]2(OC)C1Cc1ccc(O)c(OC)c13
InChIKey: MOUUUMWXJMHUKI-FBPXKMNZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was evaluated by measuring the ability to displace [3H]DAMGO radioligand binding from Opioid receptor mu 1 in guinea pig brain membranes
Measurement: Ki = 7.29 nM (pChEMBL 8.140000343322754)
Descriptors: MW 357.45, ALogP 2.59, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccccc4[N+](=O)[O-])CC3)c2cc1OC
InChIKey: DJCXBGBTOUKRNR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.44, ALogP 2.91, HBA 8, HBD 1, PSA 122.96, QED 0.48
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccccc4)nc23)CC1
InChIKey: DNVFWFHVRZWNQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 334.42, ALogP 3.62, HBA 3, HBD 2, PSA 61.02, QED 0.77
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: LGGXXHMJIVFCHF-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 426.65, ALogP 7.17, HBA 0, HBD 0, PSA 7.76, QED 0.16
Compound (SMILES): [I-].[I-].c1ccc2c[n+](CCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: WQHYHRSZTVBSDC-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 398.59, ALogP 6.39, HBA 0, HBD 0, PSA 7.76, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCS(=O)(=O)Cc2ccccc2)C(=O)NO)cc1
InChIKey: NKRKWSFHPLAZOP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human matrix metalloprotease-1
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 498.62, ALogP 2.22, HBA 7, HBD 2, PSA 130.08, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: TWQZYQBXMVVVCY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human matrix metalloprotease-1
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 466.63, ALogP 3.54, HBA 6, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): CC(=O)N1CCC2(CC1)C1C(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)C1CN2C(=O)COCc1ccccc1
InChIKey: RVKBMGOBDMERLT-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 625.57, ALogP 4.27, HBA 5, HBD 0, PSA 87.23, QED 0.35
Compound (SMILES): O=C1C2CN(C(=O)COCc3ccccc3)C3(CCNCC3)C2C(=O)N1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JSNZMVJAAYILPX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 583.53, ALogP 4.01, HBA 5, HBD 1, PSA 78.95, QED 0.41
Compound (SMILES): O=C1COc2ccc(S(=O)(=O)N3CCC4(CC3)C3C(=O)N(c5ccccc5)C(=O)C3CN4C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2N1
InChIKey: XVXLZWKAPZUIGE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 736.65, ALogP 4.54, HBA 7, HBD 1, PSA 133.4, QED 0.31
Compound (SMILES): CCNC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: KDSSRYODOUSZPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 301.39, ALogP 2.51, HBA 3, HBD 3, PSA 73.05, QED 0.82
Compound (SMILES): CCCCCC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: OYFCPNQKSRRLHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 328.46, ALogP 3.89, HBA 3, HBD 2, PSA 61.02, QED 0.79
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)C(C)(C)C)nc23)CC1
InChIKey: YXYCGGPLERWVKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 314.43, ALogP 3.36, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)c2cc1OC
InChIKey: LBXBIZHFHJQNEC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.46, ALogP 2.73, HBA 8, HBD 1, PSA 98.28, QED 0.67
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])nc23)CC1
InChIKey: FXZBOGLCSOPCIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 379.42, ALogP 3.53, HBA 5, HBD 2, PSA 104.16, QED 0.53
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccccc4F)nc23)CC1
InChIKey: HUIKYZOZYAWSKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 352.41, ALogP 3.76, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(OS(=O)(=O)c4ccc(F)cc4)nc23)CC1
InChIKey: FKLMZYPETBQBHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 389.45, ALogP 3.28, HBA 5, HBD 1, PSA 75.29, QED 0.69
Compound (SMILES): NC(=O)c1cc2c3c(ccc2[nH]1)OCC(CN1CCC2(CC1)C(=O)NCN2c1ccccc1)O3
InChIKey: VPDXGIUSVBWBOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor expressed in CHO cell membranes
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 461.52, ALogP 1.84, HBA 6, HBD 3, PSA 112.92, QED 0.55
Compound (SMILES): O=C(O)c1cc2c3c(ccc2[nH]1)OCC(CN1CCC2(CC1)C(=O)NCN2c1ccccc1)O3
InChIKey: UXGIBVBRPWLFHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor expressed in CHO cell membranes
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 462.51, ALogP 2.43, HBA 6, HBD 3, PSA 107.13, QED 0.55
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CCO)cc3)c3ncnc(N)c23)c1
InChIKey: PRDZKYMHQSMGSE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of Src protein tyrosine kinase using the Scintillation proximity kinase assay.
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 360.42, ALogP 3.21, HBA 6, HBD 2, PSA 86.19, QED 0.57
Compound (SMILES): C#CCN(Cc1ccc2nc(CC)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: IQOUIEMZSXLIFL-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 490.52, ALogP 2.17, HBA 6, HBD 4, PSA 152.69, QED 0.3
Compound (SMILES): C#CCN(Cc1ccc2nc(CSc3ncccn3)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: OVXKHJKTKXTYPF-QHCPKHFHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 586.63, ALogP 2.69, HBA 9, HBD 4, PSA 178.47, QED 0.1
Compound (SMILES): O=C(OCc1ccccc1)c1cc2c3c(ccc2[nH]1)OCC(CN1CCC2(CC1)C(=O)NCN2c1ccccc1)O3
InChIKey: DQQCWQGYIUCCKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor expressed in CHO cell membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 552.63, ALogP 4.09, HBA 7, HBD 2, PSA 96.13, QED 0.35
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC
InChIKey: ZOSKLTNONLQLOH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 451.53, ALogP 3.79, HBA 7, HBD 1, PSA 89.05, QED 0.61
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1-c1cn[nH]c1
InChIKey: FUHODHYFYDOTQV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity towards Urokinase-type plasminogen activator (urokinase)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 266.3, ALogP 2.52, HBA 3, HBD 3, PSA 87.78, QED 0.5
Compound (SMILES): CCCCC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: YYWSIECGFQGNKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 314.43, ALogP 3.5, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1-c1cnn(C)c1
InChIKey: MSKFTUIWCUSUAB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity towards Urokinase-type plasminogen activator (urokinase)
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 280.33, ALogP 2.53, HBA 4, HBD 2, PSA 76.92, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](COCc2ccccc2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: HYWPVMQNTSVAPF-HHHXNRCGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 499.61, ALogP 4.82, HBA 4, HBD 2, PSA 87.74, QED 0.41
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)cc1
InChIKey: PXDJFHKHAHQLSC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.43, ALogP 2.95, HBA 4, HBD 3, PSA 103.95, QED 0.64
Compound (SMILES): CN1CCCCC1c1cccnc1
InChIKey: WHAIHNKQZOMXJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity at homopentameric Nicotinic acetylcholine receptor alpha-7 subtype using [3H]S-(-)-nicotine as radioligand
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 176.26, ALogP 2.24, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): CCCCOc1c(O)ccc2c1C13CCN(CC4CC4)C(C2)[C@]1(OC)CCC(=O)C3
InChIKey: NDMQGMHZJUILQN-ZZVXHFGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vivo binding affinity was evaluated by measuring the ability to displace [3H]DAMGO radioligand binding from Opioid receptor mu 1 in guinea pig brain membranes
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 413.56, ALogP 3.99, HBA 5, HBD 1, PSA 59, QED 0.69
Compound (SMILES): COc1ccc(NC(=S)N2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1OC
InChIKey: NEHGWVMZRPMPCB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 469.57, ALogP 3.18, HBA 8, HBD 1, PSA 81.21, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)N1CCC2(CC1)C1C(=O)N(c3ccccc3)C(=O)C1CN2C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GBYYDRYAGWDMGR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 609.57, ALogP 5.39, HBA 4, HBD 0, PSA 78, QED 0.34
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\c4ccc(Br)c(Cl)c4)CC3)c2cc1OC
InChIKey: SEEORMPQTKDNNU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 522.86, ALogP 4.8, HBA 6, HBD 1, PSA 63.08, QED 0.3
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\c4ccc(Cl)c([N+](=O)[O-])c4)CC3)c2cc1OC
InChIKey: GNGBIGUXPLIBAG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 488.96, ALogP 3.95, HBA 8, HBD 1, PSA 106.22, QED 0.19
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(I)cc4)CC3)c2cc1OC
InChIKey: UPORDRGJOISAQX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 519.34, ALogP 3.61, HBA 6, HBD 1, PSA 79.82, QED 0.53
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1-c1cnn(S(C)(=O)=O)c1
InChIKey: KQUXAFOLFXHVQN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity towards Urokinase-type plasminogen activator (urokinase)
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 344.4, ALogP 1.8, HBA 6, HBD 2, PSA 111.06, QED 0.55
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cccc2cnccc12
InChIKey: CKLFTQRSYHFUFQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 399.29, ALogP 5.92, HBA 2, HBD 2, PSA 54.02, QED 0.53
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)ccc2c1
InChIKey: AECPTICWHONWNW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity towards Urokinase-type plasminogen activator (urokinase)
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 289.34, ALogP 3.38, HBA 2, HBD 3, PSA 78.97, QED 0.51
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1C1CCOC1
InChIKey: ADSBUUURIYITQD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity towards Urokinase-type plasminogen activator (urokinase)
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 270.33, ALogP 2.64, HBA 3, HBD 2, PSA 68.33, QED 0.67
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1-c1ccoc1
InChIKey: KUHZANJYTBINPR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity towards Urokinase-type plasminogen activator (urokinase)
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 2, PSA 72.24, QED 0.56
Compound (SMILES): c1cncc(C2CC3CCN2CC3)c1
InChIKey: YJYPZLAZNIGNRP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 188.27, ALogP 2.24, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CN(CCOP(=O)(O)CP(=O)(O)O)CCc1ccc(-n2cc(-c3cccc(O)c3)c3c(N)ncnc32)cc1
InChIKey: MNRKNYSOLOJVCY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of Src protein tyrosine kinase using the Scintillation proximity kinase assay.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 561.47, ALogP 3.19, HBA 9, HBD 5, PSA 184.26, QED 0.17
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)c2cc1OC
InChIKey: GOVBQSNETQQWLT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.89, ALogP 3.65, HBA 6, HBD 1, PSA 79.82, QED 0.68