lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@](Cc1ccc(OP(=O)(O)O)cc1)(NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)OCc1cccc(N)c1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: CKYOLFFASNEHIT-WBXFWKJNSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: The compound was tested on a LS250B Perkin-Elmer fluorimeter for Growth factor receptor bound protein 2 equilibrium constant(Kd) by the Michaelis-Menten type curve-fitting equation
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 780.62, ALogP 0.01, HBA 11, HBD 10, PSA 342.25, QED 0.06
Compound (SMILES): C[C@@](Cc1ccc(C(=O)O)cc1)(NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)OCc1cccc(N)c1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ZSFMNJDMACNKQW-CAHKVJEUSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: The compound was tested on a LS250B Perkin-Elmer fluorimeter for Growth factor receptor bound protein 2 equilibrium constant(Kd) by the Michaelis-Menten type curve-fitting equation
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 728.65, ALogP 0.24, HBA 10, HBD 9, PSA 312.79, QED 0.07
Compound (SMILES): C[C@@](Cc1ccc(CC(=O)O)cc1)(NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)OCc1cccc(N)c1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: RYYRPAZGAHMZGP-YGIZDMHFSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: The compound was tested on a LS250B Perkin-Elmer fluorimeter for Growth factor receptor bound protein 2 equilibrium constant(Kd) by the Michaelis-Menten type curve-fitting equation
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 742.68, ALogP 0.17, HBA 10, HBD 9, PSA 312.79, QED 0.06
Compound (SMILES): C[C@@](Cc1ccc(O)cc1)(NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)OCc1cccc(N)c1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: HDNBNIBFHHHJHI-WBXFWKJNSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: The compound was tested on a LS250B Perkin-Elmer fluorimeter for Growth factor receptor bound protein 2 equilibrium constant(Kd) by the Michaelis-Menten type curve-fitting equation
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 700.64, ALogP 0.25, HBA 10, HBD 9, PSA 295.72, QED 0.07
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)OCc1cccc(N)c1)C(N)=O
InChIKey: VFFIMVRXRYNDCN-SDHOMARFSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: The compound was tested on a LS250B Perkin-Elmer fluorimeter for Growth factor receptor bound protein 2 equilibrium constant(Kd) by the Michaelis-Menten type curve-fitting equation
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 766.59, ALogP -0.38, HBA 11, HBD 10, PSA 342.25, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: NEAFQQNIRKVTIZ-NLSCPPDKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 813.99, ALogP 2.39, HBA 12, HBD 4, PSA 202.14, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)N(Cc1ccccc1)N=NCCCl)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XWQRRMUYEAUPRO-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for the 50% inhibition level against [125I]- gastrin binding to guinea pig gastric glands
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 876.44, ALogP 3.02, HBA 10, HBD 7, PSA 257.61, QED 0.03
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)CCC(=O)N(Cc1ccccc1)N=NCCCl)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FSPGHNOTSORRHO-POCWEVLXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for the 50% inhibition level against [125I]- gastrin binding to guinea pig gastric glands
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 947.52, ALogP 2.53, HBA 11, HBD 8, PSA 286.71, QED 0.02
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NC(=O)CBr)cc1)C(=O)O
InChIKey: VQMBCBNQSJJEQQ-CUPIEXAXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity against Opioid receptor delta 1 using [3H]DPDPE
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 770.68, ALogP 3.09, HBA 7, HBD 6, PSA 191.16, QED 0.11
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)CBr)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NETOGJSVDFJINZ-CUPIEXAXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity against Opioid receptor delta 1 using [3H]DPDPE
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 770.68, ALogP 3.09, HBA 7, HBD 6, PSA 191.16, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BEWRSNPNTWYECL-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]- BH-CCK-8 from Cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 857.92, ALogP 3.16, HBA 10, HBD 9, PSA 306.08, QED 0.03
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(CC(N)=O)=C3NCC(N)=O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O
InChIKey: OYDLSDANBNZGBF-DDHHXSRISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cell culture by 50%.
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 717.99
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(/C=C/CO)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O
InChIKey: WJCQPIOXHZCUQC-YGUKEKNFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cell culture by 50%.
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 659.95
Compound (SMILES): C=CC1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO)O[C@@H](n1cc(C)c(=O)[nH]c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIKey: VRZADLCUITXBCL-WNJKXWAASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cell culture by 50%.
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 501.63
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(Cl)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIKey: ZRFRWUCRIWPKOI-JCLLXNLSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cell culture by 50%.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 624.31
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(Br)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIKey: GJCJARHLMQOCIA-JCLLXNLSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cell culture by 50%.
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 668.76
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(c4ccccc4)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIKey: UDGSGDOQYSIASD-OLRBHWFLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cell culture by 50%.
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 665.96
Compound (SMILES): CC#CC1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIKey: GBCIJBJNVOHBEI-IAZDFEAMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cell culture by 50%.
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 641.94
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(c4ccccc4)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O
InChIKey: RSHBNVGRZTYOSF-USNWVHSFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cell culture by 50%.
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 679.99
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(c4ccsc4)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O
InChIKey: LGOFNBHNMDWVIU-GUSCMUATSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cell culture by 50%.
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 686.01
Compound (SMILES): C=CCC1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIKey: UEFKFSSVVPRGNQ-IAZDFEAMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cell culture by 50%.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 643.95
Compound (SMILES): CNC1=C(C)S(=O)(=O)O[C@@]12[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIKey: AVSFAZHQPPPHIY-ZOZFQSSASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in CEM cell culture by 50%.
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 631.94
Compound (SMILES): CC1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIKey: YKSJMIOEHSPSBW-VCDUZZEYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cell culture by 50%.
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 617.91
Compound (SMILES): C=CCNC1=CS(=O)(=O)O[C@@]12[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIKey: CREIXPYZIPNVNX-YEPCPMPXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cell culture by 50%.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 643.95
Compound (SMILES): COC(=O)/C=C/C1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIKey: BSUSHOQQCFXHCW-ZUDXKBELSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cell culture by 50%.
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 687.96
Compound (SMILES): C=CC1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)[nH]c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIKey: SNMFKAHHODTTJY-VCDUZZEYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cell culture by 50%.
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 615.9
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1C#CCF
InChIKey: BXJSSUUSVSWCKD-IVZWLZJFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: The compound was evaluated for the binding affinity against Lactobacillus casei dTMP synthase using spectrophotometric assay
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 364.22, ALogP -1.38, HBA 7, HBD 4, PSA 151.08, QED 0.38
Compound (SMILES): CCOC(=O)/C=C/C1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)[nH]c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIKey: UUEKXKBLHRMILL-ZUDXKBELSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cell culture by 50%.
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 687.96
Compound (SMILES): COC(=O)/C=C/C1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)[nH]c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIKey: XUMUOCKGHSNBLH-FDKAHBIZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cell culture by 50%.
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 673.93
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(I)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O
InChIKey: BIRHRYKGIRQHAT-GQNXAPNHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cell culture by 50%.
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 729.78
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)cc(Cl)nc32)C[C@@H]1O
InChIKey: VKAISMJLRZBFEC-GZBFAFLISA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 366.85, ALogP 2.47, HBA 7, HBD 3, PSA 92.43, QED 0.72
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)ccnc32)C[C@@H]1O
InChIKey: UGYJEOHNWOQMAQ-YNEHKIRRSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 304.35, ALogP 1.04, HBA 7, HBD 3, PSA 92.43, QED 0.78
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)cc(Cl)nc32)C[C@@H]1O
InChIKey: WYNNHNYVRFWDHN-DMDPSCGWSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 338.8, ALogP 1.69, HBA 7, HBD 3, PSA 92.43, QED 0.73
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)ccnc32)C[C@@H]1O
InChIKey: LOXVKSNLZNWQHI-QJPTWQEYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 290.32, ALogP 0.65, HBA 7, HBD 3, PSA 92.43, QED 0.77
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ccnc32)C[C@@H]1O
InChIKey: RUGMUNCUMXMEDQ-RRFJBIMHSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 332.4, ALogP 1.82, HBA 7, HBD 3, PSA 92.43, QED 0.79
Compound (SMILES): Nc1ccnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: NFSMISQRIPNDDE-DJLDLDEBSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 250.26, ALogP -0.35, HBA 7, HBD 3, PSA 106.42, QED 0.67
Compound (SMILES): CNc1ccnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: XZXFBEVZWYHRTC-IVZWLZJFSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 264.29, ALogP 0.11, HBA 7, HBD 3, PSA 92.43, QED 0.73
Compound (SMILES): CNc1cc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: CUPADHCCXDGGIQ-QXFUBDJGSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 298.73, ALogP 0.77, HBA 7, HBD 3, PSA 92.43, QED 0.72
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCCC4)ccnc32)C[C@@H]1O
InChIKey: KEMICGMUYDFMDW-GVDBMIGSSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 360.46, ALogP 2.6, HBA 7, HBD 3, PSA 92.43, QED 0.78
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCCC4)cc(Cl)nc32)C[C@@H]1O
InChIKey: FQYKSUYXQAKFFJ-ZMSDIMECSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 394.9, ALogP 3.25, HBA 7, HBD 3, PSA 92.43, QED 0.69
Compound (SMILES): NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: DPZDEWLSXRKQCU-ADVRJHOBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: antiviral activity in Human immunodeficiency virus-1 as reverse transcriptase activity in culture supernatant
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 311.27, ALogP -1.3, HBA 8, HBD 4, PSA 149.51, QED 0.55
Compound (SMILES): NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: KXABSFMWMQVAIC-ADVRJHOBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: antiviral activity in Human immunodeficiency virus-1 as reverse transcriptase activity in culture supernatant
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 327.34, ALogP -0.76, HBA 8, HBD 4, PSA 132.44, QED 0.54
Compound (SMILES): CC1=C(c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)C(=O)c2ccccc2C1=O
InChIKey: AYDMSLLRSYVYSO-RRFJBIMHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Ability to inhibit the thymidylate synthase from Lactobacillus casei was determined and expressed as inhibition constant(Ki)
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 478.35, ALogP 0.15, HBA 9, HBD 4, PSA 185.22, QED 0.43
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)c(OC)c(C)c1C
InChIKey: SWUOTQQSLTVPET-NUEKZKHPSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Ability to inhibit the thymidylate synthase from Lactobacillus casei was determined and expressed as inhibition constant (Ki)
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 472.39, ALogP 0.6, HBA 9, HBD 4, PSA 169.54, QED 0.42
Compound (SMILES): COc1c(C)c(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)c(OC)c2ccccc12
InChIKey: GPKLMBQOEQLVIH-GVDBMIGSSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Ability to inhibit the thymidylate synthase from Lactobacillus casei was determined and expressed as inhibition constant(Ki)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 508.42, ALogP 1.44, HBA 9, HBD 4, PSA 169.54, QED 0.34
Compound (SMILES): COc1c(C)c(C)c(OC)c(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)c1C
InChIKey: HQVJKMWKQJETPL-RRFJBIMHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Ability to inhibit the thymidylate synthase from Lactobacillus casei was determined and expressed as inhibition constant(Ki)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 486.41, ALogP 0.9, HBA 9, HBD 4, PSA 169.54, QED 0.41
Compound (SMILES): CC1=C(C)C(=O)C(c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)=CC1=O
InChIKey: POWXBBNMDWEACG-BFHYXJOUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Ability to inhibit the thymidylate synthase from Lactobacillus casei was determined and expressed as inhibition constant(Ki)
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 442.32, ALogP -0.83, HBA 9, HBD 4, PSA 185.22, QED 0.33
Compound (SMILES): CCOC(=O)NNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C
InChIKey: CCIRNXXUWFWJAR-KBPBESRZSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: In vitro inhibition of papain.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 416.52, ALogP 1.84, HBA 6, HBD 4, PSA 134.86, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NNC(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: QYEUFPXQJIQXLI-QKDODKLFSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: In vitro inhibition of papain.
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 611.74, ALogP 3.57, HBA 7, HBD 5, PSA 163.96, QED 0.16
Compound (SMILES): CC1=C(C)C(=O)C(c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)=C(C)C1=O
InChIKey: PSMBUOAPRPMZNV-YNEHKIRRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Ability to inhibit the thymidylate synthase from Lactobacillus casei was determined and expressed as inhibition constant(Ki)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 456.34, ALogP -0.44, HBA 9, HBD 4, PSA 185.22, QED 0.33
Compound (SMILES): CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](N)CC(C)C)C(C)C)C(C)C
InChIKey: YSOFSRKCAJLYTE-CADBVGFASA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Compound was evaluated for the inhibition of Leucine aminopeptidase and the inhibition constant was determined after preincubating the enzyme and inhibitor
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 428.62, ALogP 1.16, HBA 5, HBD 5, PSA 133.55, QED 0.3
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(Cc1ccccc1)C(N)=O
InChIKey: AOSLBQLVLOJVEM-SXSGAZDGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory activity against cholecystokinin type A receptor from rat pancreas binding assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 855.07, ALogP 5.28, HBA 8, HBD 7, PSA 216.85, QED 0.07
Compound (SMILES): COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIKey: UBTJZUKVKGZHAD-UPRLRBBYSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Compound was evaluated for inhibitory effect against phosphorylation of [methyl-3H]dThd by HSV-1 Thymidine kinase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 544.6, ALogP 3.52, HBA 8, HBD 2, PSA 112.01, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)/C(=C/c1ccc(OP(=O)(O)O)cc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: VCECFZLMMSNCAF-XCPKKTTBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to p60 src SH2 domain.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 788.65, ALogP -0.71, HBA 11, HBD 11, PSA 369.66, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WMBBAANKFXISDY-UGRXTQPZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to p60 src SH2 domain.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 744.64, ALogP -0.16, HBA 10, HBD 10, PSA 332.36, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1c(C)cc(OP(=O)(O)O)cc1C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: QFCNUWVFZLEYJQ-MNTOYCOOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to p60 src SH2 domain.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 774.71, ALogP 0.37, HBA 10, HBD 10, PSA 332.36, QED 0.06
Compound (SMILES): CN(CCCCCl)P(=O)(OCC1=CC(=O)c2ccccc2C1=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: VIOXADGCOMQISB-WQJRZSNASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Thymidylate synthase inhibition in L1210 mouse leukemia cells after 2 hr treatment
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 599.94, ALogP 2.42, HBA 10, HBD 2, PSA 157.23, QED 0.21
Compound (SMILES): CN(CCCCCl)P(=O)(OCc1ccc([N+](=O)[O-])o1)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: QJSUJNHXESNBMF-MYSBTLEHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Thymidylate synthase inhibition in L1210 mouse leukemia cells after 2 hr treatment
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 554.85, ALogP 2.12, HBA 11, HBD 2, PSA 179.37, QED 0.12
Compound (SMILES): CCC[C@@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZMALSGOXKJVYAU-UKJMRWJMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for its inhibitory activity in cortical cholecystokinin type B receptor in guinea pig
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 704.83, ALogP 2.79, HBA 7, HBD 6, PSA 213.02, QED 0.14
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1sc(Br)cc1Br
InChIKey: YFJVHSAGAFZFQS-QXFUBDJGSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Binding affinity towards HSV-1 thymidine kinase
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 468.12, ALogP 1.43, HBA 7, HBD 3, PSA 104.55, QED 0.63
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1sccc1Br
InChIKey: WTPCEGWZXOSLSS-IVZWLZJFSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Binding affinity towards HSV-1 thymidine kinase
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 389.23, ALogP 0.67, HBA 7, HBD 3, PSA 104.55, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: RTNGPEYISBMRMH-YGOFGTKWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to p60 src SH2 domain.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 746.66, ALogP -0.24, HBA 10, HBD 10, PSA 332.36, QED 0.06
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccns1
InChIKey: VGJLSYLVGXYTJJ-QXFUBDJGSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Binding affinity towards HSV-1 thymidine kinase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 311.32, ALogP -0.7, HBA 8, HBD 3, PSA 117.44, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: OCCAKICPELMAIH-SDLUBBRTSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to p60 src SH2 domain.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 760.69, ALogP 0, HBA 10, HBD 10, PSA 332.36, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)c1ccccc1O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: VFVMIVSAVGJBOA-YFBKPEFSSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to p60 src SH2 domain.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 838.76, ALogP 0.85, HBA 11, HBD 11, PSA 352.59, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)C[C@H](Cc1ccccc1)C(=O)O
InChIKey: SRGUZQTYSHBOSF-USDNTTQMSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: IC50 was measured as binding to rat cortex membranes using [3H]- NT(neurotensin) as tracer
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 850.03, ALogP -0.24, HBA 10, HBD 10, PSA 337.03, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(C#N)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MAJHRMXEZVCTKE-ZKVBCJGPSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: IC50 was measured as binding to rat cortex membranes using [3H]- NT (neurotensin) as tracer
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 828.03, ALogP -1.16, HBA 11, HBD 11, PSA 355.78, QED 0.03
Compound (SMILES): CC#Cc1ccccc1C(=O)N(C(C)=O)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: SGWSBVYHMUHITA-ZYADHFCISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 839.97, ALogP 1.38, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccoc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: YAOFXIQXDLBIFI-DZUOILHNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 749.85, ALogP 0.35, HBA 8, HBD 10, PSA 298.93, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)CCCN)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: KOCOYEVPFGNWFI-KRCBVYEFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 782.92, ALogP -0.56, HBA 9, HBD 10, PSA 320.09, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccc(F)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: KCTPZCIBSRZWKC-QCDJWGAQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 845.95, ALogP 1.55, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)c1ccc(-c2ccccc2)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: JBPXQTDVWSOEKW-GTKRZRNESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 878.02, ALogP 2.68, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): COc1ccc(/C=C/C(=O)N(C(C)=O)[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(NC(=N)N)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1
InChIKey: CVNLRLIUEFPHIO-IWAABGAHSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 857.99, ALogP 1.42, HBA 9, HBD 9, PSA 303.3, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(=O)CCC(N)=O
InChIKey: JTEJJGFXIMMUBJ-VXHQKAJKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 998.17, ALogP 0.99, HBA 11, HBD 11, PSA 366.26, QED 0.02
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(=O)CC(N)=O
InChIKey: AXHJYYHVIYNCRB-KOAZTLLZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 827.96, ALogP 2.06, HBA 9, HBD 8, PSA 272.76, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: AAWTTXKKNWSFMP-UUMRZIGESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 785.92, ALogP 2.1, HBA 8, HBD 8, PSA 255.69, QED 0.05
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: RIBDIRJJMSMJSI-TWDXFAIISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 672.76, ALogP 1.57, HBA 7, HBD 7, PSA 226.59, QED 0.07
Compound (SMILES): CC(=O)N(c1cccs1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: WZUBLVBDYOKRIZ-KRCBVYEFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 779.94, ALogP 1.44, HBA 8, HBD 9, PSA 277, QED 0.05
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1cccc(Cl)c1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: HELZUQCHVNNTEC-GQISLBANSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 862.41, ALogP 2.07, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CC(=O)N(c1c[nH]c2ccccc12)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: FBEWXKKGKNENJT-CUPIEXAXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 812.95, ALogP 1.86, HBA 7, HBD 10, PSA 292.79, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: GPBXMEHKFXZFJM-UUMRZIGESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 785.92, ALogP 1.69, HBA 8, HBD 7, PSA 258.19, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: SBMFPXHTUDZHJN-RXDXLJDQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 760.87, ALogP 0.83, HBA 8, HBD 7, PSA 260.85, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIKey: DOZCUSHQBKKUAK-XUXIUFHCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 692.64, ALogP -3.57, HBA 11, HBD 11, PSA 358.02, QED 0.07
Compound (SMILES): CC(=O)N(C1CCCC1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: DQBMRMBCOSJSJQ-YDPTYEFTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 765.94, ALogP 1.12, HBA 7, HBD 9, PSA 277, QED 0.05
Compound (SMILES): CC(=O)N(C(=O)c1ccccc1N)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: BLVZVTHWWDGOGV-YRCZKMHPSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 816.94, ALogP 0.6, HBA 9, HBD 10, PSA 320.09, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: SWSVQHLTSGKCLK-PGEOEWLFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 671.77, ALogP 2.87, HBA 6, HBD 6, PSA 200.57, QED 0.08
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(N)=O
InChIKey: SKVDYHSPPSYNDG-RJLPREODSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 558.61, ALogP 2.34, HBA 5, HBD 5, PSA 171.47, QED 0.14
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccc(C)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: YRHRVLBXQMTKJF-KOAZTLLZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 841.99, ALogP 1.72, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccc(Cl)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: SLCPIWLLGPBDMY-QCDJWGAQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 862.41, ALogP 2.07, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CCCCC/C=C/CC(=O)N(C(C)=O)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: NMAMOGNFAXTZNU-UPAJPBTNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 836.03, ALogP 2.23, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(F)cc2)N(C(C)=O)C(=O)/C=C/c2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1
InChIKey: LOKPHTBOIDEQDC-VYHHSNHSSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 800.93, ALogP 2.12, HBA 8, HBD 6, PSA 241.4, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCCN=C(N(C)C)N(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: UPVJNCVRSLSABR-YRGCXWSASA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 836.03, ALogP 1.12, HBA 8, HBD 6, PSA 251.01, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: QYYWZPHESRMBSY-PXKUSVDWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 779.92, ALogP -0.08, HBA 8, HBD 8, PSA 296.57, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: PQIDHSIRVYKMLG-UUMRZIGESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 827.96, ALogP 1.41, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): C#CC(=O)c1cccc(N(C(C)=O)[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(NC(=N)N)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)c1
InChIKey: OYJHVWYETJBVAV-MQDBWYGVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 982.14, ALogP -0.27, HBA 10, HBD 12, PSA 387.57, QED 0.01
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(=O)CC(N)=O
InChIKey: TZGMDJZAZJRMOY-NQBINEAFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 984.15, ALogP 0.6, HBA 11, HBD 11, PSA 366.26, QED 0.02
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: GGAKJASBIRHNFM-PZTCXDHWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 942.11, ALogP 0.64, HBA 10, HBD 11, PSA 349.19, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccsc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: IKWXFAVHSMNFQT-DZUOILHNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 765.92, ALogP 0.82, HBA 8, HBD 10, PSA 285.79, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cccs1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: ATWPMNBULMFRAH-LJWNLINESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 765.92, ALogP 0.82, HBA 8, HBD 10, PSA 285.79, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccc(F)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(=O)CC(N)=O
InChIKey: AFECTPYTZRVAKX-UAEMSBJMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1002.14
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCN=C(N(C)C)N(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: RGFWEOSQJIZMDM-RKBVIKNSSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 822, ALogP 0.73, HBA 8, HBD 6, PSA 251.01, QED 0.04