lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCC1CCN(Cc2cccc(Cl)c2)CC1)c1ccc2c(c1)CCCN2Cc1ccccc1
InChIKey: KOWXTIKVOVEEEX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 487.09, ALogP 7.17, HBA 3, HBD 0, PSA 23.55, QED 0.32
Compound (SMILES): CC1=CC(N)=N[C@@H]2CCCC[C@H]12
InChIKey: VPZRXMOMNFFKQE-RKDXNWHRSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Concentration required to inhibit human Inducible nitric oxide synthase over expressed in A549 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 164.25, ALogP 1.86, HBA 2, HBD 1, PSA 38.38, QED 0.58
Compound (SMILES): C=CCC1CC(C)=CC(N)=N1
InChIKey: RFJKCAIXDAGEDH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Concentration required to inhibit human Inducible nitric oxide synthase over expressed in A549 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 150.22, ALogP 1.64, HBA 2, HBD 1, PSA 38.38, QED 0.6
Compound (SMILES): CN1CCCc2cc(C(=O)CCC3CCN(Cc4cccc(Cl)c4)CC3)ccc21
InChIKey: JXYBORNWQKKIFX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 410.99, ALogP 5.6, HBA 3, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): O=C(CCC1CCN(Cc2cccc(Cl)c2)CC1)c1ccc2c(c1)CCCN2
InChIKey: BEZSMSJCACDLQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 396.96, ALogP 5.57, HBA 3, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)n2cc(CCN(C)C)c3cccc(OC)c32)c1
InChIKey: AVVGRPNMDFPACP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor stably transfected to HEK 293 human embryonic kidney cells using [3H]-lysergic acid diethylamide as radioligand
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 418.52, ALogP 3.01, HBA 7, HBD 0, PSA 70, QED 0.56
Compound (SMILES): COc1cccc2c(CCN(C)C)cn(S(=O)(=O)c3ccc(Cl)cc3)c12
InChIKey: AJHPZVCDJLLSRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor stably transfected to HEK 293 human embryonic kidney cells using [3H]-lysergic acid diethylamide as radioligand
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 392.91, ALogP 3.64, HBA 5, HBD 0, PSA 51.54, QED 0.64
Compound (SMILES): Nc1nc(O)c2c(ccc3c(N)cccc32)n1
InChIKey: AARQCGICUZZJNV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 226.24, ALogP 1.65, HBA 5, HBD 3, PSA 98.05, QED 0.4
Compound (SMILES): O=c1ccnc2ccccn12
InChIKey: NYJWYCAHJRGKMI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 146.15, ALogP 0.69, HBA 3, HBD 0, PSA 34.37, QED 0.55
Compound (SMILES): Cc1c(Nc2ncc[nH]2)ccc2nccnc12
InChIKey: AEWIKTWIKIWVNJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 225.26, ALogP 2.4, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): c1c[nH]c(Nc2ccc3[nH]cnc3c2)n1
InChIKey: NFSIDEIKDWWMOX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 199.22, ALogP 2.03, HBA 3, HBD 3, PSA 69.39, QED 0.59
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)c1cccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)c1
InChIKey: RMNVXKBXBIHVTG-NDEPHWFRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor was measured by displacement of [125I]CCK from guinea pig cortical membranes
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 587.7, ALogP 4.61, HBA 6, HBD 3, PSA 137.04, QED 0.39
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)NS(=O)(=O)c3ccccc3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: QNUMBYZNCIMMLP-MHZLTWQESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor was measured by displacement of [125I]CCK from guinea pig cortical membranes
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 573.68, ALogP 4.3, HBA 6, HBD 3, PSA 137.04, QED 0.4
Compound (SMILES): CC1(C)C2CC[C@]1(C)CN(CCC1C3CC4CC(C3)CC1C4)C2
InChIKey: NPKDVSVECDHKOT-QWMRVDNHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma opioid receptor type 1
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 315.55, ALogP 5.21, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O
InChIKey: DJOJDHGQRNZXQQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA displacement.
Measurement: Ki = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 286.28, ALogP 2.81, HBA 5, HBD 2, PSA 75.99, QED 0.89
Compound (SMILES): O=C1CC(c2ccc(O)cc2)Oc2ccccc21
InChIKey: ZLHVIYHWWQYJID-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 240.26, ALogP 3.1, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): Cc1ccc(CC(COC(=O)Cc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: NFNKGHDILRCHMB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]RTX displacement.
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.63, ALogP 4.21, HBA 6, HBD 1, PSA 98.77, QED 0.5
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)nn1-c1ccccc1C(F)(F)F
InChIKey: VISHRDRGRRFTDT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 (NPY5) in HEK 293 cell line assayed by using [125I]PYY as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.21, ALogP 5.76, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)nn1Cc1ccccc1
InChIKey: VBTJAMHNDYLSCQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 (NPY5) in HEK 293 cell line assayed by using [125I]PYY as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.24, ALogP 4.8, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): COc1cc(CC2NCCc3nc(N)sc32)cc(OC)c1OC
InChIKey: WCLVWYZGFNFOGA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding Affinity against human Beta-1 adrenergic receptor expressed in Chinese hamster ovary(CHO) cells was measured by using [125I]ICYP radioligand
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 335.43, ALogP 2.18, HBA 7, HBD 2, PSA 78.63, QED 0.87
Compound (SMILES): CC1=CC(N)=N[C@@H]2CCC[C@H]12
InChIKey: ACMNCCHOSFLUPZ-HTQZYQBOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Concentration required to inhibit human Inducible nitric oxide synthase over expressed in A549 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 150.22, ALogP 1.47, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1c-2ccc2ccccc12
InChIKey: GDFIKPSBXNMULD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Tested for inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 263.3, ALogP 2.68, HBA 4, HBD 2, PSA 72.03, QED 0.65
Compound (SMILES): CC(=O)NS(=O)(=O)c1cccc(NC(=O)NC2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)c1
InChIKey: CXWXOLDASWVADI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor was measured by displacement of [125I]CCK from guinea pig cortical membranes
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 511.6, ALogP 3.01, HBA 6, HBD 3, PSA 137.04, QED 0.57
Compound (SMILES): CCCCn1c(=O)c2c(ncn2[C@H]2[C@H](O)[C@H](O)[C@]3(C(=O)NC)C[C@H]23)n(CCCC)c1=O
InChIKey: OIYNVBFLIZPDSF-NFDGHXQKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA binding to Adenosine A1 receptor in rat brain membrane
Measurement: Ki < 24400 nM (pChEMBL 4.61299991607666)
Descriptors: MW 433.51, ALogP -0.01, HBA 9, HBD 3, PSA 131.38, QED 0.54
Compound (SMILES): O=C1c2ccccc2OC(c2ccccc2O)C1O
InChIKey: ZSKSUQDBPCUYTH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA displacement.
Measurement: Ki = 91900 nM (pChEMBL 4.039999961853027)
Descriptors: MW 256.26, ALogP 2.07, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1ccc(F)cc1-2
InChIKey: USQWUPHCPKAJLS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 231.23, ALogP 1.67, HBA 4, HBD 2, PSA 72.03, QED 0.72
Compound (SMILES): CCN(CC)CCOCCOC(=O)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: NSHSCDMDDQNBOD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for its binding affinity towards sigma-1 site in rat brain using E3H1-(+)-SKF 10047 as radioligand in rat brain
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 367.92, ALogP 4.05, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): CCc1ccc(Nc2ncnc3[nH]c(C)c(C)c23)cc1
InChIKey: UMKKKGITXSYWJE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 77500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 266.35, ALogP 3.88, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): Cc1ccc(Nc2ncnc3[nH]c(C)c(C)c23)cc1
InChIKey: ULUQCXYPIVGYDV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 252.32, ALogP 3.63, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): Cc1[nH]c2ncnc(Nc3cccc(C#N)c3)c2c1C
InChIKey: MPFUPSNMAKEAKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 263.3, ALogP 3.19, HBA 4, HBD 2, PSA 77.39, QED 0.74
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCCC2
InChIKey: WNWQLKAZJLNDJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 390.57, ALogP 5.7, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1cc(Cl)c(Cl)cc1-2
InChIKey: ZYRMHZFAQSGJFM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 282.13, ALogP 2.84, HBA 4, HBD 2, PSA 72.03, QED 0.78
Compound (SMILES): Cc1cc(C)c2c(c1)-c1c(O)nc(N)nc1CC2
InChIKey: NFQSGQYZCZHRHW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in calf thymus
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 241.29, ALogP 2.15, HBA 4, HBD 2, PSA 72.03, QED 0.74
Compound (SMILES): Oc1nc(NCc2ccccc2)nc2ccc3c(Br)cccc3c12
InChIKey: JFDKEPQCKTUVRK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 380.25, ALogP 4.86, HBA 4, HBD 2, PSA 58.04, QED 0.5
Compound (SMILES): Cc1nc(O)c2c(ccc3ccc(Br)cc32)n1
InChIKey: WCQXCXDTQWDBHZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 289.13, ALogP 3.56, HBA 3, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): CC12CC[C@@H](C1)C(C)(C)[C@@H]2NS(=O)(=O)c1cccs1
InChIKey: HASOGSNYTRWIAH-RJXBTYEGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of A-beta-42 production by inhibiting Gamma-secretase proteolytic pathway in HEK293 cell stably transfected with a double mutant form of human APP(K595N/M596L)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 299.46, ALogP 3.24, HBA 3, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): COc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: STQWWORVIGBLOE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 308.34, ALogP 2.68, HBA 3, HBD 2, PSA 71.19, QED 0.56
Compound (SMILES): O=C(NCc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: HWOWPGLTTSFLOQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 278.31, ALogP 2.67, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): N=C(N)NCCCCCCCCNC(=N)N
InChIKey: VUUYNASTGNDRSQ-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 228.34, ALogP 0.29, HBA 2, HBD 6, PSA 123.8, QED 0.19
Compound (SMILES): CC1Cc2nc(N)nc(O)c2-c2cc(Cl)ccc21
InChIKey: YPAWQKKOSJEAHA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 261.71, ALogP 2.74, HBA 4, HBD 2, PSA 72.03, QED 0.76
Compound (SMILES): Brc1c(Nc2ncc[nH]2)ccc2nccnc12
InChIKey: FJXZFBTUCZEINA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 290.12, ALogP 2.86, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): CCOC(=O)c1cccc(Nc2ncnc3[nH]c(C)c(C)c23)c1
InChIKey: UDVGQDGGFAFFDU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.36, ALogP 3.5, HBA 5, HBD 2, PSA 79.9, QED 0.72
Compound (SMILES): O=C(CCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1ccc2c(c1)NCCCC2
InChIKey: CVBWSHNUOYZVMQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 421.54, ALogP 5.22, HBA 5, HBD 1, PSA 75.48, QED 0.38
Compound (SMILES): Cc1cccc(CN2CCC(CCC(=O)c3ccc4c(c3)NCCCC4)CC2)c1
InChIKey: AIMKJRZZZYKDOX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 390.57, ALogP 5.62, HBA 3, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CGLZSUIRHPCPLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor stably transfected to HEK 293 human embryonic kidney cells using [3H]-lysergic acid diethylamide as radioligand
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 392.91, ALogP 3.64, HBA 5, HBD 0, PSA 51.54, QED 0.64
Compound (SMILES): CC12CCC(C1)C(C)(C)C2NS(=O)(=O)c1ccc(F)cc1
InChIKey: PBMVETGVYGTZMP-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of A-beta-42 production by inhibiting Gamma-secretase proteolytic pathway in HEK293 cell stably transfected with a double mutant form of human APP(K595N/M596L)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.42, ALogP 3.32, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): CCN1C(=O)C2(CCN(C)CC2)OC1=S
InChIKey: FGMFPQUYYBEYEK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 228.32, ALogP 0.61, HBA 4, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): CN1Cc2cc(C(=O)Nc3nc4ccccc4[nH]3)ccc2NC(CC(=O)O)C1=O
InChIKey: OPUQBUMGBDMYAS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 393.4, ALogP 2.04, HBA 5, HBD 4, PSA 127.42, QED 0.54
Compound (SMILES): N=C(N)c1cccc(NC(=O)c2ccc3c(c2)CN(CCc2ccccc2)C(=O)C(CC(=O)O)N3)c1
InChIKey: ACRAUDAJHFBUBH-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 485.54, ALogP 3.06, HBA 5, HBD 5, PSA 148.61, QED 0.24
Compound (SMILES): C(CCCCCCNC1=NCCN1)CCCCCNC1=NCCN1
InChIKey: PWZXPPWSUVZXQY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 receptor (unknown origin)
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 336.53, ALogP 1.99, HBA 6, HBD 4, PSA 72.84, QED 0.39
Compound (SMILES): CC1Cc2nc(N)nc(O)c2-c2ccc(Cl)cc21
InChIKey: LBWKYRAAEFPNRI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 58900 nM (pChEMBL 4.230000019073486)
Descriptors: MW 261.71, ALogP 2.74, HBA 4, HBD 2, PSA 72.03, QED 0.76
Compound (SMILES): CC1(C)Cc2nc(N)nc(O)c2-c2ccccc21
InChIKey: XGYYLFXUQJGOAU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 241.29, ALogP 2.27, HBA 4, HBD 2, PSA 72.03, QED 0.74
Compound (SMILES): O=C(CCC1CCN(Cc2cccc(Cl)c2)CC1)c1ccc2c(c1)NCCCC2
InChIKey: MXJGEZDRKZVRGW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 410.99, ALogP 5.96, HBA 3, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): O=C(CCC1CCN(Cc2ccc(F)cc2)CC1)c1ccc2c(c1)NCCCC2
InChIKey: QFWCNFLCMOTBIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 394.53, ALogP 5.45, HBA 3, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CC12CC[C@@H](C1)C(C)(C)[C@@H]2NS(=O)(=O)c1ccc(F)cc1
InChIKey: PBMVETGVYGTZMP-XPFLZZBLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of A-beta-42 production by inhibiting Gamma-secretase proteolytic pathway in HEK293 cell stably transfected with a double mutant form of human APP(K595N/M596L)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 311.42, ALogP 3.32, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): CCOc1ccc(-c2oc3cc(OCC)cc(OCC)c3c(=O)c2OCC)c(OCC)c1
InChIKey: JVGSHXMDRPGOQM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA displacement.
Measurement: Ki = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 442.51, ALogP 5.45, HBA 7, HBD 0, PSA 76.36, QED 0.39
Compound (SMILES): CCOC(=O)Cc1ccc2c(C)cc(Oc3ccc(C(=N)N)cc3)nc2c1
InChIKey: WBWIFXJZONDKLP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin in human plasma
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 363.42, ALogP 3.73, HBA 5, HBD 2, PSA 98.29, QED 0.39
Compound (SMILES): CCOC(=O)C(C)(C)c1ccc2c(C)cc(Oc3ccc(C(=N)N)cc3)nc2c1
InChIKey: NQTRMKQQZOHULE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 391.47, ALogP 4.46, HBA 5, HBD 2, PSA 98.29, QED 0.37
Compound (SMILES): CC[C@@H]1C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1
InChIKey: LPVMGHAIQBNBCR-SJLPKXTDSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required to inhibit the mutant alpha-Ala HCMV protease by 50% was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.39, ALogP 2.87, HBA 4, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): CC[C@H]1C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1
InChIKey: LPVMGHAIQBNBCR-FUHWJXTLSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required to inhibit the mutant alpha-Ala HCMV protease by 50% was determined
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.39, ALogP 2.87, HBA 4, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): CC12CC[C@@H](C1)C(C)(C)[C@@H]2NS(=O)(=O)c1ccc(Br)cc1
InChIKey: SYWYQEXZLWDQAN-XPFLZZBLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of A-beta-42 production by inhibiting Gamma-secretase proteolytic pathway in HEK293 cell stably transfected with a double mutant form of human APP(K595N/M596L)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.33, ALogP 3.94, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Fc1cc(F)cc(OC[C@@H]2CCCN2)c1
InChIKey: REAWYCNUKZQGIX-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 213.23, ALogP 2.1, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): Cc1cc(Nc2ccc(C(=N)N)cc2)nc2cc(Br)ccc12
InChIKey: INKQWXJBBJTDCH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin in human plasma
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 355.24, ALogP 4.33, HBA 3, HBD 3, PSA 74.79, QED 0.48
Compound (SMILES): Cc1cc(Oc2ccc(C(=N)N)cc2)nc2cc(Br)ccc12
InChIKey: JEAROQGNASDEHL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin in human plasma
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 356.22, ALogP 4.38, HBA 3, HBD 2, PSA 71.99, QED 0.54
Compound (SMILES): CN1CCC[C@H]1COc1ccc(F)c(F)c1
InChIKey: DMZIGVZLMDFYKV-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 227.25, ALogP 2.44, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Fc1ccc(OC[C@@H]2CCCN2)cc1F
InChIKey: DNKSRXIDAZGCDB-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 213.23, ALogP 2.1, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): c1ccc(NC[C@@H]2CCCN2)cc1
InChIKey: MCHWKJRTMPIHRA-NSHDSACASA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 5086 nM (pChEMBL 5.289999961853027)
Descriptors: MW 176.26, ALogP 1.85, HBA 2, HBD 2, PSA 24.06, QED 0.73
Compound (SMILES): CC(C)(C)C(=O)OCC(Cc1ccc(C(C)(C)C)cc1)CN(O)/C(S)=N/Cc1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: YBPJABXYZLIILW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]RTX displacement.
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 581.78, ALogP 5.42, HBA 6, HBD 3, PSA 108.3, QED 0.11
Compound (SMILES): C#Cc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: MSPDOIDTGBVYAT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 235.25, ALogP 2.05, HBA 4, HBD 2, PSA 72.03, QED 0.46
Compound (SMILES): O=C(CCC1CCN(Cc2cccc(F)c2)CC1)c1ccc2c(c1)NCCCC2
InChIKey: DPOHSBUWIGXUGW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 394.53, ALogP 5.45, HBA 3, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CC12CC[C@@H](C1)C(C)(C)[C@@H]2NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: YZIXMRTYAMXILP-XPFLZZBLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of A-beta-42 production by inhibiting Gamma-secretase proteolytic pathway in HEK293 cell stably transfected with a double mutant form of human APP(K595N/M596L)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 327.88, ALogP 3.83, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(N)nc21
InChIKey: KHPCBZYTDJCPHW-GITKWUPZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV NS5B-mediated RNA synthesis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 296.29, ALogP -2.01, HBA 10, HBD 5, PSA 165.56, QED 0.42
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2cncnc21
InChIKey: HAUCHRMUNOHPHD-YJFSRANCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV RNA replication
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.26, ALogP -1.17, HBA 8, HBD 3, PSA 113.52, QED 0.63
Compound (SMILES): Nc1nc(O)c2c(ccc3cc(Cl)ccc32)n1
InChIKey: LJWDJIUUAKRHQJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 245.67, ALogP 2.72, HBA 4, HBD 2, PSA 72.03, QED 0.6
Compound (SMILES): Nc1nc(O)c2c(ccc3cc(F)ccc32)n1
InChIKey: VOLJLRZOFJZCLX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 229.21, ALogP 2.21, HBA 4, HBD 2, PSA 72.03, QED 0.58
Compound (SMILES): CCN1CCc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: RQRWFALEMPRRCW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.54, ALogP 4.94, HBA 3, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3=Cc4ccc(C(=O)O)cc4OC3)ccc21
InChIKey: NOHAYALABUMJRK-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity towards Retinoic acid receptor alpha
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 362.47, ALogP 5.67, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): Nc1nc(O)c2c(ccc3ccc(O)cc32)n1
InChIKey: WPKWPICWYRCHKM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 227.22, ALogP 1.78, HBA 5, HBD 3, PSA 92.26, QED 0.51
Compound (SMILES): Cc1cccc2c1ccc1nc(N)nc(O)c12
InChIKey: DEMHXDKQZQKYCS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 225.25, ALogP 2.38, HBA 4, HBD 2, PSA 72.03, QED 0.58
Compound (SMILES): Cc1cc2nc(N)nc(O)c2c2ccccc12
InChIKey: WBCBIFZAKMWASR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in calf thymus
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 225.25, ALogP 2.38, HBA 4, HBD 2, PSA 72.03, QED 0.58
Compound (SMILES): Cc1ccc(CC(COC(=O)C(C)(C)C)CN(O)/C(S)=N/Cc2ccc(NS(C)(=O)=O)cc2F)cc1C
InChIKey: GNVAHIVUDSENRG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]RTX displacement.
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 553.72, ALogP 4.74, HBA 6, HBD 3, PSA 108.3, QED 0.13
Compound (SMILES): CN1Cc2cc(C(=O)NCc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O
InChIKey: WYYLCRHWQCODSD-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 407.43, ALogP 1.72, HBA 5, HBD 4, PSA 127.42, QED 0.51
Compound (SMILES): CN1Cc2cc(C(=O)NCCc3nc4ccccc4[nH]3)ccc2NC(CC(=O)O)C1=O
InChIKey: GIAPXKSBPIKYHI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.46, ALogP 1.76, HBA 5, HBD 4, PSA 127.42, QED 0.48
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCCCN2
InChIKey: RFJFEUOWKIHAMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 376.54, ALogP 5.31, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: PASOFFRBGIVJET-OFBQIVOGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV NS5B-mediated RNA synthesis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.27, ALogP -1.59, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2cnc(N)nc21
InChIKey: VULPIDXRASQDGN-LUQPRHOASA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV NS5B-mediated RNA synthesis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 281.27, ALogP -1.59, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): CSCC[C@@H](CN1CC=CC1)N(C)C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: OLNSWTBRBQOKQM-KRWDZBQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of bound [3H]diprenorphine in cloned rat Opioid receptor kappa 1 expressed in Sf9 insect cells
Measurement: Ki = 3.06 nM (pChEMBL 8.510000228881836)
Descriptors: MW 363.48, ALogP 2.59, HBA 5, HBD 0, PSA 66.69, QED 0.38
Compound (SMILES): C#Cc1ccc2c(c1)-c1c(O)nc(N)nc1CC2
InChIKey: KDMWCHIEXCZAPJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 237.26, ALogP 1.51, HBA 4, HBD 2, PSA 72.03, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)-c1c(O)nc(N)nc1CC2
InChIKey: RQXPDMRHSBINFY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 227.27, ALogP 1.84, HBA 4, HBD 2, PSA 72.03, QED 0.72
Compound (SMILES): CN1CCC2(CC1)OC(=O)N(c1cccc(Cl)c1)C2=O
InChIKey: CANVZWCREHESOT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 294.74, ALogP 2.29, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): CNc1nc(O)c2c(n1)CCc1ccccc1-2
InChIKey: QMJPVUCPZIBSGS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Activity against human thymidylate synthase (TS)
Measurement: IC50 = 98400 nM (pChEMBL 4.010000228881836)
Descriptors: MW 227.27, ALogP 1.99, HBA 4, HBD 2, PSA 58.04, QED 0.78
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3COc4cc(C(=O)O)ccc4C3)ccc21
InChIKey: IHDJKLZRJCYNNI-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity towards Retinoic acid receptor alpha
Measurement: Ki = 5787 nM (pChEMBL 5.239999771118164)
Descriptors: MW 364.49, ALogP 5.45, HBA 2, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): Oc1nc(NCc2ccccc2)nc2ccc3ccc(Cl)cc3c12
InChIKey: QWGFWZZQCGAMGN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Activity against human thymidylate synthase (TS)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 335.79, ALogP 4.75, HBA 4, HBD 2, PSA 58.04, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)O)cc1-c1ccc2c(C)cc(Oc3ccc(C(=N)N)cc3)nc2c1
InChIKey: OLEHBYNENBSTHW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin in human plasma
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 468.51, ALogP 4.41, HBA 5, HBD 4, PSA 138.39, QED 0.23
Compound (SMILES): Cc1cc(C)c2ccc3nc(N)nc(O)c3c2c1
InChIKey: VLRQZZCQFUBRDA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in calf thymus
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 239.28, ALogP 2.69, HBA 4, HBD 2, PSA 72.03, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2/C=C1/CC1CO
InChIKey: BOCARSGZHMZWCE-KXFIGUGUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immunodeficiency virus type 1 (HIV-1 strain IIIB RT) reverse transcriptase was determined by triplicate assay at low (~0.1 pfu/cell) multiplicity of injection (moi)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 217.23, ALogP 0.26, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): CN1Cc2cc(C(=O)N3CCN(c4ccncc4)CC3)ccc2NC(CC(=O)O)C1=O
InChIKey: XBGMACJUNQNMBD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 423.47, ALogP 1.27, HBA 6, HBD 2, PSA 106.08, QED 0.76
Compound (SMILES): CN1CCC[C@H]1COc1cccc2ccccc12
InChIKey: RHWOYGBUXYNQEL-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 241.33, ALogP 3.31, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): c1ccc2c(OC[C@@H]3CCCN3)cccc2c1
InChIKey: XSTHGTZGMYLLAN-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 227.31, ALogP 2.97, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): Cc1nc(Nc2cccc(Cl)c2)c2c(C)c(C)[nH]c2n1
InChIKey: COGUPEULZDCJHM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.77, ALogP 4.28, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(C)cc1)[C@H](CO)C(=O)NO)C(C)(C)C
InChIKey: KNCYWVRUUBOHGE-RRFJBIMHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory potency against Tumor necrosis factor alpha converting enzyme (TACE)
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 379.46, ALogP 0.47, HBA 5, HBD 5, PSA 127.76, QED 0.35
Compound (SMILES): Nc1nc(O)c2ncn(/C=C3/CC3CO)c2n1
InChIKey: BGLCIGGDZYNYIQ-DJWKRKHSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immunodeficiency virus type 1 (HIV-1 strain IIIB RT) reverse transcriptase was determined by triplicate assay at low (~0.1 pfu/cell) multiplicity of injection (moi)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 233.23, ALogP -0.03, HBA 7, HBD 3, PSA 110.08, QED 0.67
Compound (SMILES): CCN(CC)CCOCCNC(=O)C1(c2ccccc2)CCCC1
InChIKey: ODTXZWOEYDRFEF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for its binding affinity towards sigma-1 site in rat brain using E3H1-(+)-SKF 10047 as radioligand in rat brain
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 332.49, ALogP 2.97, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Clc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
InChIKey: SVXFOLMQBCUDSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 298.78, ALogP 4.23, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Cc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
InChIKey: CEYLERMRBKSAND-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 278.36, ALogP 3.89, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): CN1CCC[C@H]1COc1ccc2cccnc2c1
InChIKey: WWHJVFVUYJMQHP-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 242.32, ALogP 2.71, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): N#Cc1cccc(OC[C@@H]2CCCN2)c1
InChIKey: MJNATFPQHMITLN-NSHDSACASA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 202.26, ALogP 1.69, HBA 3, HBD 1, PSA 45.05, QED 0.81
Compound (SMILES): Clc1cccc(Nc2ncnc3[nH]c4ccccc4c23)c1
InChIKey: XOWGESNQLHDSON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 294.75, ALogP 4.51, HBA 3, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): CCc1ccc(Nc2ncnc3[nH]c4c(c23)CCCC4)cc1
InChIKey: YHOGIJXDPLRSLI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.39, ALogP 4.14, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: WCYJVRQPVHPWLQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 312.76, ALogP 3.32, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): COc1ccc(C2=Cc3ccc(C(=O)O)cc3OC2)cc1C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: HCERSGNVDIKWSP-PSAKPEQJSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity towards Retinoic acid receptor alpha
Measurement: Ki = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 416.52, ALogP 5.79, HBA 3, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(I)c2)nn1-c1cccc(C(F)(F)F)c1
InChIKey: DYYSCQNGKZJJCO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 (NPY5) in HEK 293 cell line assayed by using [125I]PYY as radioligand
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 471.22, ALogP 5.06, HBA 3, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): NCC(CC(=O)O)C1CCCCC1
InChIKey: COWRXQGSKBKNDU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 185.27, ALogP 1.62, HBA 2, HBD 2, PSA 63.32, QED 0.7
Compound (SMILES): CCN(CC)CCOCNC(=O)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: WEHSOOUZRJEYJK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for its binding affinity towards sigma-1 site in rat brain using E3H1-(+)-SKF 10047 as radioligand in rat brain
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 401.38, ALogP 4.63, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCN(CC)CCOCCNCC1(c2ccccc2)CCCC1
InChIKey: PESNTRMDYRWEBG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for its binding affinity towards sigma-1 site in rat brain using E3H1-(+)-SKF 10047 as radioligand in rat brain
Measurement: Ki = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 318.5, ALogP 3.45, HBA 3, HBD 1, PSA 24.5, QED 0.63
Compound (SMILES): Cc1c(-c2ccccc2)[nH]c2ncnc(Nc3cccc(Cl)c3)c12
InChIKey: SUHVLNRNLVTOCF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 334.81, ALogP 5.33, HBA 3, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): Brc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
InChIKey: IVQMCCDVGIYFDZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 343.23, ALogP 4.34, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2Cc2ccccc2)nn1-c1cccc(C(F)(F)F)c1
InChIKey: UNFATTHWEFKIAI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 (NPY5) in HEK 293 cell line assayed by using [125I]PYY as radioligand
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 435.45, ALogP 6.04, HBA 3, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): Cc1ccccc1NC(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)n1
InChIKey: KGTJFSVEPZJCFT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 (NPY5) in HEK 293 cell line assayed by using [125I]PYY as radioligand
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 359.35, ALogP 4.76, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): Cc1[nH]c2ncnc(Nc3cccc(Cl)c3)c2c1C
InChIKey: WXJDWBDGDSXEFA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 272.74, ALogP 3.97, HBA 3, HBD 2, PSA 53.6, QED 0.74