lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCN1CCC(C(=O)CC)(c2cccc(O)c2)CC1
InChIKey: QYYOWXGHJFPMIM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to compete with [3H]YM-09151-2 binding to the human dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 2615 nM (pChEMBL 5.579999923706055)
Descriptors: MW 331.5, ALogP 4.68, HBA 3, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: HSZIWISHLSFWJO-PRABLTMGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using Z-Arg-Arg-AMC as substrate after 5 mins by fluorimetric method
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 561.7, ALogP 3.74, HBA 5, HBD 2, PSA 104.81, QED 0.37
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2c2cc(C)no2)N3C)cc1
InChIKey: JWOFBAPJYPWTNI-JIZBTBOESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 296.41, ALogP 4.03, HBA 3, HBD 0, PSA 29.27, QED 0.84
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(Cl)cc1)[C@@H]2c1cc(-c2ccccc2)no1
InChIKey: ZGCYMNJHHKQEGA-SYMYNJCGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 378.9, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.58
Compound (SMILES): Cc1c(Cl)c[n+]([O-])c2nc(O)c(O)nc12
InChIKey: BRHLOGUZVMGWQM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 227.61, ALogP 0.64, HBA 5, HBD 2, PSA 93.18, QED 0.51
Compound (SMILES): Cc1ccc(COc2ccc(S(=O)(=O)N3CCCC(C)(O)C3C(=O)NO)cc2)c(C)c1
InChIKey: WJLOBHTVOSELPJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 448.54, ALogP 2.29, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): N=C(N)c1cccc(CNC(=O)c2c(Cl)c3ccccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: ZBKZQMSDWQOTEJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 458.95, ALogP 3.84, HBA 4, HBD 5, PSA 133.77, QED 0.21
Compound (SMILES): CN(C)c1cc2ncnc(Nc3cccc(Br)c3)c2cc1N
InChIKey: LVYWXEWYKYOVOX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 358.24, ALogP 3.78, HBA 5, HBD 2, PSA 67.07, QED 0.7
Compound (SMILES): N=C(N)c1ccc(CNC(=O)c2cc3cc(N)ccc3n2Cc2cccc(C(=N)N)c2)cc1
InChIKey: XGQRUZDILYFBHA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 439.52, ALogP 2.77, HBA 5, HBD 6, PSA 159.79, QED 0.15
Compound (SMILES): CNc1cc2ncnc(Nc3cccc(Br)c3)c2cc1[N+](=O)[O-]
InChIKey: SIBSADYFORJTDQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 374.2, ALogP 4.09, HBA 6, HBD 2, PSA 92.98, QED 0.53
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4c(cc23)OCO4)c1
InChIKey: OLQRGQFUIYIRSU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 344.17, ALogP 3.86, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): Cc1c(I)c[n+]([O-])c2nc(O)c(O)nc12
InChIKey: KORZFIHLZCBMII-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 319.06, ALogP 0.59, HBA 5, HBD 2, PSA 93.18, QED 0.42
Compound (SMILES): [O-][n+]1cc(C(F)(F)F)c(Cl)c2nc(O)c(O)nc21
InChIKey: LUTXTKNARPKBHJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 281.58, ALogP 1.35, HBA 5, HBD 2, PSA 93.18, QED 0.56
Compound (SMILES): c1ccc(C2CCN(CC3C[C@@H]4c5ccccc5Sc5ccccc5[C@H]4O3)CC2)cc1
InChIKey: ODJIGTDOQQQJKM-JKRBJUMTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [125I]R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells
Measurement: Ki = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 427.61, ALogP 6.64, HBA 3, HBD 0, PSA 12.47, QED 0.46
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC2C[C@@H]3c4ccccc4Cc4ccccc4[C@H]3O2)CC1
InChIKey: PTZUOUKVZMOWMQ-NFOSLFKVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [125I]R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 455.57, ALogP 5.94, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): Nc1ccc2c(Nc3cccc(F)c3)ncnc2c1
InChIKey: IMISPZIADMWUAH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 254.27, ALogP 3.09, HBA 4, HBD 2, PSA 63.83, QED 0.69
Compound (SMILES): CC(=O)Nc1cc2ncnc(Nc3cccc(Br)c3)c2cc1[N+](=O)[O-]
InChIKey: DZUKQELTOOTLPR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 402.21, ALogP 4, HBA 6, HBD 2, PSA 110.05, QED 0.5
Compound (SMILES): CN(C)c1cc2ncnc(Nc3cccc(Br)c3)c2cc1[N+](=O)[O-]
InChIKey: GOUUCLJKCPCYMJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.23, ALogP 4.11, HBA 6, HBD 1, PSA 84.19, QED 0.54
Compound (SMILES): Nc1cc2ncnc(Nc3cccc(Br)c3)c2cc1[N+](=O)[O-]
InChIKey: KLWXDJHZDQENNS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 360.17, ALogP 3.63, HBA 6, HBD 2, PSA 106.97, QED 0.42
Compound (SMILES): [O-][n+]1cc(C(F)(F)F)cc2nc(O)c(O)nc21
InChIKey: GUHXJACSALJREV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 247.13, ALogP 0.69, HBA 5, HBD 2, PSA 93.18, QED 0.53
Compound (SMILES): Cc1c(I)cc2nc(O)c(O)nc2[n+]1[O-]
InChIKey: BCQPSXNCULRIAT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 319.06, ALogP 0.59, HBA 5, HBD 2, PSA 93.18, QED 0.42
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3C)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: QSTCYAYHBUXKSK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to purified human coagulation factor Xa (FXa)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 470.53, ALogP 4.01, HBA 6, HBD 3, PSA 126.86, QED 0.27
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: ASFIDAXZNWAGIQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to purified human coagulation factor Xa (FXa)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 456.5, ALogP 3.7, HBA 6, HBD 3, PSA 126.86, QED 0.28
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(I)cc1)[C@@H]2c1cc(-c2ccccc2)no1
InChIKey: GFQOHYHCWDJLHV-SYMYNJCGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 470.35, ALogP 5.68, HBA 3, HBD 0, PSA 29.27, QED 0.46
Compound (SMILES): [O-][n+]1c(Cl)ccc2nc(O)c(O)nc21
InChIKey: WZCYGMPNZDZVFL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 213.58, ALogP 0.33, HBA 5, HBD 2, PSA 93.18, QED 0.37
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3cccc(Br)c3)cc3c(O)cccc32)c1
InChIKey: WYVSCRWJUBTFKJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 477.36, ALogP 4.37, HBA 4, HBD 4, PSA 104.13, QED 0.24
Compound (SMILES): N=C(N)c1cccc(CNC(=O)c2cc3ccccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: CILOPWAVWPMHMN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 424.51, ALogP 3.19, HBA 4, HBD 5, PSA 133.77, QED 0.23
Compound (SMILES): CNc1cc2ncnc(Nc3cccc(Br)c3)c2cc1N
InChIKey: WUWMKQIRTKOCMN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 344.22, ALogP 3.76, HBA 5, HBD 3, PSA 75.86, QED 0.63
Compound (SMILES): CN1C2CCC1[C@@H](c1ncc(-c3ccccc3)o1)C(c1ccc(Cl)cc1)C2
InChIKey: ORVMQQOZCWAYLJ-JJECGNGTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 378.9, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.58
Compound (SMILES): CN1C2CCC1[C@@H](c1nnc(-c3ccccc3)s1)C(c1ccc(Cl)cc1)C2
InChIKey: JEDCEBVTJCGWRB-WSXZXBBNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 395.96, ALogP 5.59, HBA 4, HBD 0, PSA 29.02, QED 0.58
Compound (SMILES): CN1C2CCC1[C@@H](c1nc(-c3ccccc3)no1)C(c1ccc(Cl)cc1)C2
InChIKey: MLEBXCGNNIYOSJ-WSXZXBBNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 379.89, ALogP 5.12, HBA 4, HBD 0, PSA 42.16, QED 0.63
Compound (SMILES): CCCc1c(Cl)cc2nc(O)c(O)nc2[n+]1[O-]
InChIKey: WMVCNUZOFQCMGJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 255.66, ALogP 1.28, HBA 5, HBD 2, PSA 93.18, QED 0.62
Compound (SMILES): [O-][n+]1c(Cl)c(C(F)(F)F)cc2nc(O)c(O)nc21
InChIKey: ANSKMXKJVBTPEI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 281.58, ALogP 1.35, HBA 5, HBD 2, PSA 93.18, QED 0.43
Compound (SMILES): N#CN/C(N)=N/c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: XNDXLWXMLIMVAF-ZRWUOUSXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Effect on binding affinity of mutational exchange of Glu297 in the Opioid receptor kappa 1 in transiently expressed rat cos-7 cells activity expressed as binding affinity.
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 496.57, ALogP 2.59, HBA 6, HBD 5, PSA 142.92, QED 0.16
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(Cl)cc1)[C@@H]2c1nc2ccccc2s1
InChIKey: VNCQCMIYVRPIMZ-LJQPEZLNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 368.93, ALogP 5.68, HBA 3, HBD 0, PSA 16.13, QED 0.58
Compound (SMILES): C[N+]1(C)CCC(C(NC(=O)c2cc3ccccc3n2Cc2cccc(C(=N)N)c2)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: KPBJOLQXCZOIDR-UHFFFAOYSA-O
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 579.17, ALogP 6.74, HBA 3, HBD 3, PSA 83.9, QED 0.11
Compound (SMILES): C#CCN(Cc1ccc2nc(Cl)cc(C)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: ALZXNLVYEHMAJV-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 493.95, ALogP 3.88, HBA 5, HBD 3, PSA 119.83, QED 0.29
Compound (SMILES): C#CCN(Cc1ccc2nc(N)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: YOXMRAIRGIPQCC-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 494.94, ALogP 3.16, HBA 6, HBD 4, PSA 145.85, QED 0.31
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)Cc1ccccc1
InChIKey: JXGACOLDOLFHQF-LGTSYYJHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3, MMP-3
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 455.62, ALogP 2.53, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2)cc1
InChIKey: QRZAKQDHEVVFRX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 212.25, ALogP 2.98, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): COC1C(O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)c(N(C)C)cc(N(C)C)c3C4=O)C(=O)[C@@](C)(O)[C@H]2OC)OC(C)C(O)C1O
InChIKey: BSROGOBTKDPHJQ-FBCDUXLGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Clostridium histolyticum Collagenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 630.65, ALogP 0.51, HBA 14, HBD 5, PSA 195.76, QED 0.25
Compound (SMILES): COC1C(C)OC(O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)C(=O)[C@@](C)(O)[C@H]2OC)C(OC)C1OC
InChIKey: DUUHMNHPMFRVFH-PTOPELDVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Clostridium histolyticum Collagenase
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 572.56, ALogP 1.68, HBA 12, HBD 3, PSA 167.28, QED 0.39
Compound (SMILES): C#CCN(Cc1ccc2nc(C)cc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: INBORXMYWZAOQY-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 475.5, ALogP 2.94, HBA 6, HBD 4, PSA 140.06, QED 0.33
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ncc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1.O=C(O)C(F)(F)F
InChIKey: GEXHVBAMYTYKGR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 547.56, ALogP 0.26, HBA 12, HBD 4, PSA 230.1, QED 0.17
Compound (SMILES): CCS(=O)(=O)CC1(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: BYYSCFPKNIODJT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 571.64, ALogP 1.01, HBA 10, HBD 4, PSA 220.64, QED 0.21
Compound (SMILES): CCSCC1(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: MPBDNCZANYPDRL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 539.64, ALogP 2.33, HBA 9, HBD 4, PSA 186.5, QED 0.24
Compound (SMILES): CCOCC1(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: KQANCKXCTUUETM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 523.58, ALogP 1.61, HBA 9, HBD 4, PSA 195.73, QED 0.24
Compound (SMILES): N=C(N)c1cccc(CNC(=O)c2cn(Cc3cccc(C(=N)N)c3)c3ccccc23)c1
InChIKey: SJGYOIOYPSTLBI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 424.51, ALogP 3.19, HBA 4, HBD 5, PSA 133.77, QED 0.23
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3cccc(OC)c3)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: DGPHAVLVHGNXNT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to purified human coagulation factor Xa (FXa)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 486.53, ALogP 3.71, HBA 7, HBD 3, PSA 136.09, QED 0.25
Compound (SMILES): C[N+](C)(C)c1ccc(CNC(=O)c2cn(Cc3cccc(C(=N)N)c3)c3ccccc23)cc1
InChIKey: KRQXSPZDISOEOT-UHFFFAOYSA-O
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 440.57, ALogP 4.1, HBA 3, HBD 3, PSA 83.9, QED 0.23
Compound (SMILES): C[N+](C)(C)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5.[I-]
InChIKey: HYODZNRRRUZOCU-RLCBAZDTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor kappa 1
Measurement: Ki = 0.354 nM (pChEMBL 9.449999809265137)
Descriptors: MW 486.64, ALogP 3.78, HBA 4, HBD 3, PSA 68.72, QED 0.49
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4cnccc4c3)C2=O)c1
InChIKey: JRUHXYDMSILQFG-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease Coagulation factor X
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 423.5, ALogP 1.6, HBA 5, HBD 3, PSA 129.24, QED 0.41
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)nccc4s3)C2=O)c1
InChIKey: QPVGKMPHENKIGO-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease factor Xa (fXa)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.97, ALogP 2.02, HBA 7, HBD 4, PSA 149.47, QED 0.24
Compound (SMILES): OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1
InChIKey: WVMPJMHWCBRDFH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: The compound was tested for the binding affinity against Dopamine receptor D1 activity is expressed as IC50 values.
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 374.89, ALogP 3.67, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): OCCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
InChIKey: ZTECBXOHIVSPQL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: The compound was tested for the binding affinity against Dopamine receptor D1 activity is expressed as IC50 values.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 374.89, ALogP 3.67, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): C#CCN(Cc1ccc2nc(Cl)ccc2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: NVGMGJLPWYCFLN-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 479.92, ALogP 3.58, HBA 5, HBD 3, PSA 119.83, QED 0.3
Compound (SMILES): C#CCN(Cc1ccc2nc(Cl)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: MTNYNLBLHVFKBS-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 514.37, ALogP 4.23, HBA 5, HBD 3, PSA 119.83, QED 0.27
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccsc4)cnn3c2)cc1
InChIKey: HBWLNACPIFKNIP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity at VEGF-2 receptor.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 307.38, ALogP 4.13, HBA 5, HBD 0, PSA 39.42, QED 0.57
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)C(C)C
InChIKey: MQOPTJYOSJSPJX-UBFHEZILSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3, MMP-3
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.58, ALogP 1.95, HBA 4, HBD 4, PSA 87.3, QED 0.45
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(C(=N)N)cc2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: RGNBRBYXCHPQPZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor Xa
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 422.45, ALogP 1.32, HBA 7, HBD 5, PSA 176.73, QED 0.26
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)[C@@H](S)CCN1C(=O)CCC1=O
InChIKey: RSWUWSKXIDLCIR-ULQDDVLXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3, MMP-3
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 494.64, ALogP 0.15, HBA 7, HBD 4, PSA 124.68, QED 0.24
Compound (SMILES): O=C(OC1COc2ccccc2C1)c1ccc(O)c(O)c1O
InChIKey: YQONTLAGPKALHZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerization in wild type HIV-1 RT with poly rC/dG12-18 template primer and [3H]dGTP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.28, ALogP 1.96, HBA 6, HBD 3, PSA 96.22, QED 0.58
Compound (SMILES): C#CCN(Cc1ccc2nc(C)ccc2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: ISTRUGLUDXBBDX-QHCPKHFHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 459.5, ALogP 3.23, HBA 5, HBD 3, PSA 119.83, QED 0.4
Compound (SMILES): COC1C(O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)C(=O)[C@@](C)(O)[C@H]2OC)OC(C)C(OC(C)=O)C1OC(C)=O
InChIKey: OJKKCGQMPIPJOV-VJWYXCESSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Clostridium histolyticum Collagenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 628.58, ALogP 1.52, HBA 14, HBD 3, PSA 201.42, QED 0.33
Compound (SMILES): N=C(N)c1ccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)cc1
InChIKey: DXLQZIHTUGWDHK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 440.51, ALogP 2.89, HBA 5, HBD 6, PSA 154, QED 0.19
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2cn(Cc3cccc(C(=N)N)c3)c3ccccc23)cc1
InChIKey: ZHXLQYUKQNYNRH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 425.54, ALogP 3.97, HBA 4, HBD 3, PSA 87.14, QED 0.31
Compound (SMILES): C#CCN(Cc1ccc2nc(C)cc(C)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: CQBDOBZYFLNKIW-DEOSSOPVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 473.53, ALogP 3.54, HBA 5, HBD 3, PSA 119.83, QED 0.39
Compound (SMILES): C#CCN(Cc1ccc2nc(C)cc(Br)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: METDXIJFRWGIGY-QHCPKHFHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 538.4, ALogP 3.99, HBA 5, HBD 3, PSA 119.83, QED 0.33
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2c2ncc(-c4ccccc4)o2)N3C)cc1
InChIKey: GUXROWKWRXBXAG-QURIUFGUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 358.49, ALogP 5.38, HBA 3, HBD 0, PSA 29.27, QED 0.63
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(Cl)cc1)[C@@H]2c1ncc(-c2ccccc2)s1
InChIKey: WEUZYHQNGQDGAB-LCLFBYRMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 5.71 nM (pChEMBL 8.239999771118164)
Descriptors: MW 394.97, ALogP 6.2, HBA 3, HBD 0, PSA 16.13, QED 0.53
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCNC1
InChIKey: BPOPGHCAIIZXBN-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.81, ALogP 1.79, HBA 4, HBD 3, PSA 79.46, QED 0.77
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Cl)cc(-c4ccccc4)c3O)cc2c1
InChIKey: QHOGUHKKMFDODA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory concentration against Human Serine Protease Urokinase Plasminogen Activator
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 361.83, ALogP 5.14, HBA 2, HBD 4, PSA 85.89, QED 0.3
Compound (SMILES): C#CCN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: NZDIINFAPXNEAX-QHCPKHFHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 493.95, ALogP 3.88, HBA 5, HBD 3, PSA 119.83, QED 0.37
Compound (SMILES): CC(=O)OCCCCCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1
InChIKey: LGDPNFPYQFDOKS-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of horse thromboxane A2 synthase evaluated as molar concentration required to reduce thromboxane B2 formed after incubating PGH-2 with platelet microsomes.
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 369.46, ALogP 4.09, HBA 5, HBD 0, PSA 73.33, QED 0.39
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)C(S)CCN1C(=O)CCC1=O
InChIKey: RSWUWSKXIDLCIR-PYNWJHIZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3, MMP-3
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 494.64, ALogP 0.15, HBA 7, HBD 4, PSA 124.68, QED 0.24
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCC(=O)O)c2cccnc2)=C(C)C1=O
InChIKey: RGTJIZBZGKZANC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of horse thromboxane A2 synthase evaluated as molar concentration required to reduce thromboxane B2 formed after incubating PGH-2 with platelet microsomes.
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 341.41, ALogP 3.61, HBA 4, HBD 1, PSA 84.33, QED 0.6
Compound (SMILES): Cc1ccccc1Nc1nc(NCCc2ccccc2)nc2ccccc12
InChIKey: QCQACOBJADYRJQ-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 7787 nM (pChEMBL 5.110000133514404)
Descriptors: MW 354.46, ALogP 5.34, HBA 4, HBD 2, PSA 49.84, QED 0.49
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: IXFPJGBNCFXKPI-FSIHEZPISA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 46109.1 nM (pChEMBL 4.340000152587891)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): C#CCN(Cc1ccc2nc(C)cc(OC)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: MSCWBOSYPSZDME-QHCPKHFHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 489.53, ALogP 3.24, HBA 6, HBD 3, PSA 129.06, QED 0.35
Compound (SMILES): N=C(N)c1ccc(C(=O)N2CCc3c(n(Cc4cccc(C(=N)N)c4)c4ccccc34)C2)cc1
InChIKey: MRAALHBXDNSLGW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 450.55, ALogP 3.46, HBA 4, HBD 4, PSA 124.98, QED 0.27
Compound (SMILES): C#CCN(Cc1ccc2nc(N)cc(C)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: IAQMHGMXJODOMU-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 474.52, ALogP 2.81, HBA 6, HBD 4, PSA 145.85, QED 0.33
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3c(O)cccc3O)nc2c1
InChIKey: PEIBZQPCEHLYMS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory concentration against Human Serine Protease Urokinase Plasminogen Activator
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 268.28, ALogP 1.93, HBA 4, HBD 5, PSA 119.01, QED 0.36
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1
InChIKey: LMGQGPVCSYOMNS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory concentration against Human Serine Protease Urokinase Plasminogen Activator
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.38, ALogP 3.89, HBA 3, HBD 4, PSA 98.78, QED 0.34
Compound (SMILES): COc1cc(NC(=O)c2ccccc2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: ZLDLWKBRAOVFDO-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 463.96, ALogP 4.61, HBA 4, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): O=C(NCCN1CCN(c2cccc3c2OCCO3)CC1)C1CCCCC1
InChIKey: AULWQIXLYRHZTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to displace [3H]2-(di-N-propylamino)-8-hydroxy-tetralin from 5-hydroxytryptamine 1A (5-HT1A) receptor in rat frontal cortex homogenates
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 373.5, ALogP 2.28, HBA 5, HBD 1, PSA 54.04, QED 0.86
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(Br)c3O)nc2c1
InChIKey: WTZSIVZMLBYQIH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: ComInhibition of Human Serine Protease Urokinase Plasminogen Activator (u-PA).
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 331.17, ALogP 2.98, HBA 3, HBD 4, PSA 98.78, QED 0.43
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc([N+](=O)[O-])c3O)nc2c1
InChIKey: OTAHRUQGGGHPEP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: ComInhibition of Human Serine Protease Urokinase Plasminogen Activator (u-PA).
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 297.27, ALogP 2.13, HBA 5, HBD 4, PSA 141.92, QED 0.25
Compound (SMILES): COc1cc(NC(=O)C(F)(F)F)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: DIEABLOXDOWYQT-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 455.86, ALogP 3.85, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc2c(Nc3cccc(Br)c3)ncnc2c1
InChIKey: QKWCLFRBLRJXQM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 357.21, ALogP 4.09, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCNS(C)(=O)=O
InChIKey: DKPAZQOKVRHHON-ADUPEVMXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3, MMP-3
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 500.69, ALogP 0.62, HBA 6, HBD 5, PSA 133.47, QED 0.19
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3ccccc3Cl)cc3c(O)cccc32)c1
InChIKey: SGJDMUGIHITLIK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.91, ALogP 4.26, HBA 4, HBD 4, PSA 104.13, QED 0.27
Compound (SMILES): CCOC(=O)c1cc2ccccc2n1Cc1ccc(C(=N)N)cc1
InChIKey: SOWAPWGRVVBDOR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 321.38, ALogP 3.15, HBA 4, HBD 2, PSA 81.1, QED 0.43
Compound (SMILES): Cc1ccc2c(ccn2CC(C)N)c1
InChIKey: WETMFNBRIOBNTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 188.27, ALogP 2.3, HBA 2, HBD 1, PSA 30.95, QED 0.77
Compound (SMILES): CC(N)Cn1ccc2cc(Cl)ccc21
InChIKey: XXCLNSYNUQMDML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 208.69, ALogP 2.64, HBA 2, HBD 1, PSA 30.95, QED 0.81
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)c(C)cc1Cl
InChIKey: FIWABDXXOFQUGQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase activity
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 476.97, ALogP 4.5, HBA 8, HBD 1, PSA 88.23, QED 0.44
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(C2C3CCCC2CCC3)C1
InChIKey: QRFPXARGJKLHNN-XDHZZZRXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.02, ALogP 4.47, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(C2CCCCCC2)C1
InChIKey: QEFSPTXBNNUABL-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.98, ALogP 4.22, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): Clc1cccc(N2CCN(CC3C[C@@H]4c5ccccc5Cc5ccccc5[C@H]4O3)CC2)c1
InChIKey: VQILFXAHDTXCBG-KUOLHFIUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [125I]R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 445.01, ALogP 5.68, HBA 3, HBD 0, PSA 15.71, QED 0.52
Compound (SMILES): N=C(N)c1ccc(CNC(=O)c2cc3ccccc3n2Cc2cccc(C(=N)N)c2)cc1
InChIKey: FAAPFBFZUJREHR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 424.51, ALogP 3.19, HBA 4, HBD 5, PSA 133.77, QED 0.23
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)cc1OC
InChIKey: BYJOJJLFQJBUAV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 17350 nM (pChEMBL 4.760000228881836)
Descriptors: MW 458.52, ALogP 3.63, HBA 6, HBD 4, PSA 122.59, QED 0.24
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cc3c(O)cccc32)c1
InChIKey: ZYSSITBAMVZEII-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 467.36, ALogP 4.92, HBA 4, HBD 4, PSA 104.13, QED 0.24
Compound (SMILES): COC(=O)c1cc2cc(F)ccc2n1Cc1cccc(C(=N)N)c1
InChIKey: XJRWUGWGRBOGKX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 325.34, ALogP 2.9, HBA 4, HBD 2, PSA 81.1, QED 0.44
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)[C@H](S)CCN1C(=O)CCC1=O
InChIKey: RSWUWSKXIDLCIR-YESZJQIVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3, MMP-3
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 494.64, ALogP 0.15, HBA 7, HBD 4, PSA 124.68, QED 0.24
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCC(=O)OC
InChIKey: CXNJLMYOAJTOHP-ADUPEVMXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3, MMP-3
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 465.62, ALogP 1.63, HBA 6, HBD 4, PSA 113.6, QED 0.26
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3ccc4ccccc4c3)cc3c(O)cccc32)c1
InChIKey: JJTQSSVDILCXCV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 448.53, ALogP 4.76, HBA 4, HBD 4, PSA 104.13, QED 0.22
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCCc3ccc(Cl)cc3Cl)cc3c(O)cccc32)c1
InChIKey: HPTKLWGAXJIUCD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 481.38, ALogP 4.96, HBA 4, HBD 4, PSA 104.13, QED 0.22
Compound (SMILES): c1cc(-c2cnc3c(-c4ccncc4)cnn3c2)ccn1
InChIKey: ZLISHOMLHVNDJG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity at VEGF-2 receptor.
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 273.3, ALogP 2.85, HBA 5, HBD 0, PSA 55.97, QED 0.56
Compound (SMILES): Cc1cccc2c1cc(C(=O)OCc1cccc(C(=N)N)c1)n2Cc1cccc(C(=N)N)c1
InChIKey: BKMPNKBWORCDEJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 439.52, ALogP 3.92, HBA 5, HBD 4, PSA 130.97, QED 0.2
Compound (SMILES): COc1c(-c2ccccc2)cccc1-c1cc2cc(C(=N)N)ccc2[nH]1
InChIKey: OJNDHZZQDPFRLD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory concentration against Human Serine Protease Urokinase Plasminogen Activator
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 341.41, ALogP 4.79, HBA 2, HBD 3, PSA 74.89, QED 0.37
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2cc3cc(F)ccc3n2Cc2cccc(C(=N)N)c2)cc1.O=C(O)C(F)(F)F
InChIKey: ZUQANRICFZVNKM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 443.53, ALogP 4.11, HBA 4, HBD 3, PSA 87.14, QED 0.3
Compound (SMILES): COc1cc(NC(=O)C2CCCC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: NEMKRNRSIHZCJI-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 455.99, ALogP 4.48, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: SJBNXYKTYPFRET-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 359.86, ALogP 2.94, HBA 4, HBD 2, PSA 67.59, QED 0.81
Compound (SMILES): C#CCN(Cc1ccc2nc(C)cc(Br)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: MUYVBPLGSAMEAE-QHCPKHFHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 556.39, ALogP 4.13, HBA 5, HBD 3, PSA 119.83, QED 0.32
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(C2CCCCC2)C1
InChIKey: MEEMKNVOHUJFSV-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 419.95, ALogP 3.83, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): Cn1c(-c2cccc(-c3ccccc3)c2O)nc2ccc(C(=N)N)cc21
InChIKey: IZAINCYFHMACPY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: ComInhibition of Human Serine Protease Urokinase Plasminogen Activator (u-PA).
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 342.4, ALogP 3.9, HBA 4, HBD 3, PSA 87.92, QED 0.39
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3)cc2c1
InChIKey: ZOSXETOROOEORH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: ComInhibition of Human Serine Protease Urokinase Plasminogen Activator (u-PA).
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 311.39, ALogP 4.79, HBA 1, HBD 3, PSA 65.66, QED 0.37
Compound (SMILES): N=C(N)c1cccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: MTIISILSXHNZMT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.51, ALogP 2.89, HBA 5, HBD 6, PSA 154, QED 0.19
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(F)cc3c2OC(C)CC3)cc1
InChIKey: CCRODVWJKKAJHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 387.5, ALogP 4.54, HBA 4, HBD 1, PSA 39.72, QED 0.61
Compound (SMILES): COC(=O)c1c(C(=O)OC)n(Cc2cccc(C(=N)N)c2)c2ccccc12
InChIKey: HRTKDYBWDXSTKG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 365.39, ALogP 2.55, HBA 6, HBD 2, PSA 107.4, QED 0.41