lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCCC(O)C3)[C@@H]12
InChIKey: MPMBYCYHKVVBJT-SXIXQMQISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 1533 nM (pChEMBL 5.809999942779541)
Descriptors: MW 349.52, ALogP 3.23, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): CC(C)C[C@@H](S)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: YBIZKEFULFLDEE-AEGPPILISA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory concentration was evaluated by Inhibiting 50% of Neutral endopeptidase enzyme (NEP) activity using 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 323.46, ALogP 2.78, HBA 3, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): O=C1OC(Cc2c[nH]c3ccccc23)C(=O)N1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JPUMLQVRNXWYSA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I]Trp8-substance P displacement.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 456.34, ALogP 5.3, HBA 3, HBD 1, PSA 62.4, QED 0.54
Compound (SMILES): N#Cc1cccc(NC(=O)NCc2ccc(Cc3c[nH]cn3)cc2)c1
InChIKey: JHUQBPKAAWTMPI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 331.38, ALogP 3.19, HBA 3, HBD 3, PSA 93.6, QED 0.67
Compound (SMILES): CN(C)C[C@H]1C2CCC(CC2)[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: JOQQHMGSIKNGAF-NXDIHJKXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 312.28, ALogP 5.07, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(C)CCn1cnc2c(Cl)c3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: ZPJWMBTXUODZPM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase activity of Epidermal growth factor receptor from human A431 cells
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 445.75, ALogP 4.7, HBA 6, HBD 1, PSA 58.87, QED 0.48
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2cc(N)ccc2CC1C(=O)NO
InChIKey: DPQCHTZYBRQXQC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 405.39, ALogP 2.06, HBA 6, HBD 3, PSA 114.12, QED 0.29
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN
InChIKey: CTXNPYSCDAXUNX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 333.39, ALogP 0.98, HBA 8, HBD 3, PSA 131.53, QED 0.61
Compound (SMILES): COc1cccc(NC(=O)NCc2ccc(Cc3c[nH]cn3)cc2)c1
InChIKey: BKTSFEJSVUCVCP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 336.4, ALogP 3.33, HBA 3, HBD 3, PSA 79.04, QED 0.65
Compound (SMILES): CCCn1c(=O)c2nc(C(C)(C)CCC)[nH]c2n(CCC)c1=O
InChIKey: UJPRUQPVDDHLLP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 320.44, ALogP 2.78, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(-c3nn[nH]n3)[nH]c2n(CCC)c1=O
InChIKey: LOHFOGQDYLVECN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.31, ALogP -0.11, HBA 8, HBD 2, PSA 127.14, QED 0.68
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnsn3)[nH]c2n(CCC)c1=O
InChIKey: SVQNPWREECHDRI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 320.38, ALogP 1.22, HBA 8, HBD 1, PSA 98.46, QED 0.76
Compound (SMILES): CC(=O)Nc1cccc2cc(S(=O)(=O)O)ccc12
InChIKey: CURUHHBCJWGOPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration to inhibit HIV-1 integrase by 3' -processing method
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 265.29, ALogP 2.04, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): Oc1nnc(-c2ccccc2)c2nc(Br)cn12
InChIKey: TYHRMBWGSICKMP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of phosphodiesterase (PDE V).
Measurement: IC50 = 66700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 291.11, ALogP 2.26, HBA 5, HBD 1, PSA 63.31, QED 0.75
Compound (SMILES): CCCn1c(=O)c2nc([C@@H]3CC4C=CC3C4)[nH]c2n(CCC)c1=O
InChIKey: LMZOGRHOEMOQIR-WXRRBKDZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 328.42, ALogP 2.39, HBA 5, HBD 1, PSA 72.68, QED 0.86
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC4CCCC43)[nH]c2n(CCC)c1=O
InChIKey: RXLIJBZYBROXMA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Inhibition of N6-[3H]cyclohexyladenosine binding to guinea pig forebrain membrane Adenosine A1 receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 344.46, ALogP 3, HBA 5, HBD 1, PSA 72.68, QED 0.91
Compound (SMILES): O=C(Nc1ccc(Cc2c[nH]cn2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: KRYSDMLPQFBRRU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 361.23, ALogP 4.95, HBA 2, HBD 3, PSA 69.81, QED 0.62
Compound (SMILES): CCCCCCC/C=C\CCCCCCC/C=C1\C[C@](/C=C/C(=O)OC)(CO)OC1=O
InChIKey: QNDHPPBOABGOEM-UEICPYPDSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.62, ALogP 5.97, HBA 5, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(=O)NO
InChIKey: UOBVGDSSMCMKCH-INIZCTEOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.39, ALogP 0.54, HBA 5, HBD 4, PSA 116.76, QED 0.32
Compound (SMILES): CCOP(=O)(c1cccc(F)c1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: KADFIIKJGHEHDF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 378.34, ALogP 2.61, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): Cc1ccccc1C(Oc1cc(OCc2ccncc2)ccc1C#N)C(=O)[O-].[Na+]
InChIKey: VPUFPUUWPBIBOU-UHFFFAOYSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.4, ALogP 4.05, HBA 5, HBD 1, PSA 92.44, QED 0.67
Compound (SMILES): CC(C)CCNC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)CC(C)C
InChIKey: LHFQATDIYJRERG-UHFFFAOYSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Tested for time independent inhibition constant against porcine pepsin
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 512.74, ALogP 2.51, HBA 5, HBD 5, PSA 136.63, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(N)=O)c1
InChIKey: YWNVTKMAKISVGC-VHYCJAOWSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 687.7, ALogP 2.41, HBA 8, HBD 5, PSA 214.3, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)NC(CC(=O)O)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: KQYJCSAZWKMBQO-VNXZQDSDSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 674.65, ALogP 2.61, HBA 8, HBD 5, PSA 208.51, QED 0.2
Compound (SMILES): CCCCNS(=O)(=O)c1cccc(NC(=O)C(F)(F)C(=O)C(Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)C(CCC(=O)O)NC(=O)OC(C)(C)C)c1
InChIKey: HIUQSFGYYWNUPS-LADMEODRSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 779.86, ALogP 3.38, HBA 9, HBD 5, PSA 217.38, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OCC(=O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIKey: JDPYMLPVGSMNKO-CONSDPRKSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 binding by ELISA assay method
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 687.79, ALogP 2.28, HBA 7, HBD 6, PSA 206.02, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)c1cnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)s1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XXVSHSYFJVQYPD-DEOBGGBKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: The compound was evaluated in vitro for the antagonistic activity against substance P receptor in guinea pig myenteric plexus longitudinal muscle strips.
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 934.18, ALogP 6.06, HBA 8, HBD 8, PSA 215.99, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)c1cnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)s1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XXVSHSYFJVQYPD-QJLMGLKSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: The compound was evaluated in vitro for the antagonistic activity against Tachykinin receptor 1 in guinea pig myenteric plexus longitudinal muscle strips.
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 934.18, ALogP 6.06, HBA 8, HBD 8, PSA 215.99, QED 0.04
Compound (SMILES): CC1(C)N=C(N)c2ccccc2N1
InChIKey: GOAQIFIXXGXKFF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity of compound against human inducible nitric oxide synthase
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 175.24, ALogP 1.55, HBA 3, HBD 2, PSA 50.41, QED 0.63
Compound (SMILES): NC1=NC(c2ccco2)Nc2ccccc21
InChIKey: RIOVUWRMOKFDQS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity of compound against human inducible nitric oxide synthase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 213.24, ALogP 2.11, HBA 4, HBD 2, PSA 63.55, QED 0.76
Compound (SMILES): C/N=C(/N)Nc1ccc(OCc2ccccc2)c(-c2cccs2)c1
InChIKey: XLCREAKGDZJEDW-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Binding affinity against C5a anaphylatoxin chemotactic receptor assayed on human monocyte cell line U937
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.45, ALogP 4.35, HBA 3, HBD 2, PSA 59.64, QED 0.54
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(C(=O)NCCCOP(=O)(O)O[C@@H]3[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]3O)cc2)cc1
InChIKey: JZUCYWKEUXTJPF-XHHIYLIXSA-O
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14643
Assay: Dissociation constant using IP3-binding domain (IBD) of human Type 1 inositol 1,4,5-trisphosphate receptor
Measurement: Kd = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 832.65, ALogP 1.07, HBA 12, HBD 9, PSA 285.32, QED 0.07
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=O)NCCCOP(=O)(O)O[C@@H]4[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]4O)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: RGKWPTOQXLVEIK-XHHIYLIXSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14643
Assay: Dissociation constant using IP3-binding domain (IBD) of human Type 1 inositol 1,4,5-trisphosphate receptor
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 889.63, ALogP -0.66, HBA 15, HBD 9, PSA 338.59, QED 0.03
Compound (SMILES): CCCc1nc2ccc3cc2c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)CCCCCN3C(=O)OCc1ccccc1
InChIKey: LEMLUMMISIHZGH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of [125I]-Sar1-Ile8-Ang II binding to Angiotensin II receptor type 1 from rabbit aorta
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 678.81, ALogP 6.59, HBA 8, HBD 1, PSA 127.67, QED 0.23
Compound (SMILES): CCCc1nc2ccc3cc2c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)CCCCCCCN3
InChIKey: ZRPWXHWTTSCYAL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of [125I]-Sar1-Ile8-Ang II binding to Angiotensin II receptor type 1 from rabbit aorta
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 572.73, ALogP 5.64, HBA 7, HBD 2, PSA 110.16, QED 0.32
Compound (SMILES): CCCc1ccc2c(c1)-c1ccc(cc1)Cn1c(CCC)nc3ccc(cc3c1=O)NCCCCCCCC(=O)NS2(=O)=O
InChIKey: KOVCBJQIMLYCBF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of [125I]-Sar1-Ile8-Ang II binding to Angiotensin II receptor type 1 from rabbit aorta
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 614.81, ALogP 6.59, HBA 7, HBD 2, PSA 110.16, QED 0.27
Compound (SMILES): NC1=NC(C2CCC2)Nc2ccccc21
InChIKey: YQSLFNIIJBAELO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity of compound against human inducible nitric oxide synthase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 201.27, ALogP 1.94, HBA 3, HBD 2, PSA 50.41, QED 0.73
Compound (SMILES): CCC1N=C(N)c2ccccc2N1
InChIKey: MFRCBOKLESMGRI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity of compound against human inducible nitric oxide synthase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 175.24, ALogP 1.55, HBA 3, HBD 2, PSA 50.41, QED 0.68
Compound (SMILES): CCn1c(=O)n(CC)c2cc(-c3cccnc3-c3cccc(C)c3)ccc21
InChIKey: VKGRIWAKRCOIPD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.46, ALogP 4.88, HBA 4, HBD 0, PSA 39.82, QED 0.52
Compound (SMILES): Fc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1F
InChIKey: LURXXDDCAZBYBX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity at dopamine transporter in rat striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 421.53, ALogP 6.37, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): COC(=O)Cc1cn(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccc(C(=N)N)cc12
InChIKey: CLLIVUCEMURYEA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor II
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 446.55, ALogP 3.12, HBA 5, HBD 2, PSA 101.41, QED 0.33
Compound (SMILES): N=C(N)c1ccc2c(ccn2CC(=O)N2CCC(Cc3cccc(F)c3)CC2)c1
InChIKey: CELLYTXIAPGBBG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor II
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 392.48, ALogP 3.55, HBA 3, HBD 2, PSA 75.11, QED 0.51
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCC1CO1
InChIKey: WQHJTGZAXBSIPK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 332.36, ALogP 1.03, HBA 8, HBD 2, PSA 118.04, QED 0.72
Compound (SMILES): O=C(NCc1ccc(Cc2c[nH]cn2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: CXNCQFJNXQAFND-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 375.26, ALogP 4.63, HBA 2, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N1CCCC1
InChIKey: KFZIJZITIGNILT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 521.58, ALogP 4.82, HBA 8, HBD 0, PSA 99.32, QED 0.24
Compound (SMILES): CCCC[C@H](NC(=O)C(=O)NO)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N(C)C
InChIKey: AEBYYXPQFGRZDC-FCHUYYIVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 498.58, ALogP 1.56, HBA 6, HBD 4, PSA 137.07, QED 0.2
Compound (SMILES): CCC(C)C(NC(=O)C(Cc1ccccc1)C(C)S)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: CLFZKEZRSHMJQM-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory concentration was evaluated by Inhibiting 50% of Neutral endopeptidase enzyme (NEP) activity using 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 486.63, ALogP 3.21, HBA 5, HBD 5, PSA 115.73, QED 0.3
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2[nH]c3ccccc3c2CC1C(=O)NO
InChIKey: OHBFRMUALPHZIT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.41, ALogP 2.96, HBA 5, HBD 3, PSA 103.89, QED 0.32
Compound (SMILES): CN1C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C1Cc1c[nH]c2ccccc12
InChIKey: ICBSQYXTXCHQCY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I]Trp8-substance P displacement.
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 469.38, ALogP 5.21, HBA 2, HBD 1, PSA 56.41, QED 0.42
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CNC1C=C(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC
InChIKey: MTNOHGIGZSPUKL-JIGJGHPYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Mus musculus
UniProt: P17439
Assay: Compound was tested for inhibitory activity against beta-glucocerebrosidase.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 695.08, ALogP 7.54, HBA 7, HBD 7, PSA 142.28, QED 0.03
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN
InChIKey: STNUPCVMYSYFEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 319.37, ALogP 0.59, HBA 8, HBD 3, PSA 131.53, QED 0.68
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCl
InChIKey: SOBXEJPFNNKEQO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 338.8, ALogP 1.87, HBA 7, HBD 2, PSA 105.51, QED 0.74
Compound (SMILES): Cc1nc2ccncc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cc(-c4ccc(F)cc4)ccc23)cc1
InChIKey: KBWLQCWLADSPPL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 531.59, ALogP 6.31, HBA 6, HBD 0, PSA 73.02, QED 0.24
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1OC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: JYRYZPFLADYPRQ-CPCREDONSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 704.78, ALogP 3.13, HBA 8, HBD 5, PSA 193.99, QED 0.12
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1OC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cc(O)c2ccccc2n1
InChIKey: IENYCPKUZSGSGH-RWPDHJIBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 641.73, ALogP 2.61, HBA 8, HBD 6, PSA 192.97, QED 0.13
Compound (SMILES): CCCc1c(OCCOc2ccc(CCCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: XNGZNUAVYKUZJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): Cc1nc2c(-c3ccccc3)nnc(O)n2c1C
InChIKey: SIWWEAZSQYOHDY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of phosphodiesterase (PDE V).
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 240.27, ALogP 2.11, HBA 5, HBD 1, PSA 63.31, QED 0.71
Compound (SMILES): Oc1nnc(-c2ccccc2)c2nc(Br)c(Br)n12
InChIKey: UBXCQPGYHRWIKD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of phosphodiesterase (PDE V).
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 370, ALogP 3.02, HBA 5, HBD 1, PSA 63.31, QED 0.72
Compound (SMILES): Oc1nnc(C2CCCCC2)c2nc(Br)c(Br)n12
InChIKey: ZNBBXUORRVXMDA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of phosphodiesterase (PDE V).
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 376.05, ALogP 3.4, HBA 5, HBD 1, PSA 63.31, QED 0.83
Compound (SMILES): NC1=NNC(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: BPVQLIWDRZKNJN-FOCLMDBBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration to inhibit HIV-1 integrase by 3' -processing method
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 365.4, ALogP 0.8, HBA 9, HBD 3, PSA 151.26, QED 0.67
Compound (SMILES): CCCc1c(OCCCOc2ccc(/C=C/C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: QNBSPVOSPHERSL-SFQUDFHCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 457.53, ALogP 6.39, HBA 5, HBD 1, PSA 81.79, QED 0.21
Compound (SMILES): CCCc1c(OCCCOc2ccccc2CCC(=O)O)ccc2c(-c3ccccc3)noc12
InChIKey: YDLAEFLPWVIEGS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): CCCc1c(OCCCOc2cccc(CC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: ZJUYZSAJCQSEPU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 445.52, ALogP 5.92, HBA 5, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): CCCc1c(OCCCCOc2ccc(CC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: YBCRBLDQMPYCRV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1
InChIKey: MLYYVTUWGNIJIB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 454.52, ALogP -0.64, HBA 12, HBD 2, PSA 156.09, QED 0.41
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C(=O)NO)c1ccccc1
InChIKey: WKWHTFBYSLLKLG-YWZLYKJASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.45, ALogP 2.25, HBA 4, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): CCCc1c(OCCCCOc2ccc(OC(C)(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: YJTYFVIOMCEYTG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 503.6, ALogP 6.93, HBA 6, HBD 1, PSA 91.02, QED 0.2
Compound (SMILES): O=C(CN1CCOCC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MXOFDARLDVKZQB-QHCPKHFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 555.52, ALogP 4.77, HBA 4, HBD 2, PSA 74.43, QED 0.37
Compound (SMILES): Cc1ccccc1C(Oc1cc(OCc2ccsn2)ccc1C#N)C(=O)O
InChIKey: RRNLCVYBOGUZOB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 380.43, ALogP 4.11, HBA 6, HBD 1, PSA 92.44, QED 0.66
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3c2cc(C)cc3[N+](=O)[O-])C1=O
InChIKey: IIEZWWXBZMHQBH-UPMCQBDUSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.39, ALogP 1.32, HBA 9, HBD 2, PSA 157.84, QED 0.3
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3cc(C(=N)N)sc3SC)cs2)c1
InChIKey: XWCRFOTXRYVUDS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 406.56, ALogP 4.64, HBA 8, HBD 3, PSA 93.25, QED 0.3
Compound (SMILES): O=c1cc(-c2ccccc2)oc(O)c1C(Sc1ccc2ccccc2c1)c1ccccc1
InChIKey: VADGBPHSXPPXPO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit purified recombinant HIV-1 protease.
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 436.53, ALogP 7.05, HBA 4, HBD 1, PSA 50.44, QED 0.3
Compound (SMILES): Cc1ccccc1C(Oc1cc(OCc2ccc3c(c2)OCO3)ccc1C#N)C(=O)[O-].[Na+]
InChIKey: PXBKNOKZYOFAHA-UHFFFAOYSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 417.42, ALogP 4.38, HBA 6, HBD 1, PSA 98.01, QED 0.61
Compound (SMILES): O=c1cc(-c2ccccc2)oc(O)c1C(Sc1ccccc1)C1CCCCC1
InChIKey: XBHPOCFKDQMTOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit purified recombinant HIV-1 protease.
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 392.52, ALogP 6.43, HBA 4, HBD 1, PSA 50.44, QED 0.51
Compound (SMILES): Cc1ccccc1C(Oc1cc(OCc2ccc3ocnc3c2)ccc1C#N)C(=O)O
InChIKey: TVEOFFBXIGATIA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 414.42, ALogP 4.79, HBA 6, HBD 1, PSA 105.58, QED 0.46
Compound (SMILES): Cn1c(=O)n(C)c2cc(-c3[nH]ncc3-c3ccccc3)ccc21
InChIKey: IXPOQIJVNGZSPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 304.35, ALogP 2.93, HBA 4, HBD 1, PSA 55.61, QED 0.62
Compound (SMILES): COc1ccc(COC(=O)[C@H](CSCC2CCCCC2)NC(=O)[C@@H]2CSCN2)cc1
InChIKey: GSRNMYVDMFZIPQ-PMACEKPBSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channels in IMR-32 cells.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 452.64, ALogP 3.2, HBA 7, HBD 2, PSA 76.66, QED 0.53
Compound (SMILES): CC(C)CNC(CS)C(=O)O
InChIKey: LIHWADGOPGDHHC-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 177.27, ALogP 0.61, HBA 3, HBD 3, PSA 49.33, QED 0.54
Compound (SMILES): C/N=C(/N)Nc1ccc(OCc2ccccc2)c(-c2cccc3ccccc23)c1
InChIKey: ROGVXXTUQXSUAI-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Binding affinity against C5a anaphylatoxin chemotactic receptor assayed on human monocyte cell line U937
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 381.48, ALogP 5.44, HBA 2, HBD 2, PSA 59.64, QED 0.36
Compound (SMILES): CCCc1ccc2c(c1)-c1ccc(cc1)Cn1c(CCC)nc3ccc(cc3c1=O)N(C(=O)OCc1ccccc1)CCCCCCCC(=O)NS2(=O)=O
InChIKey: JKLBTCRSDDOBRH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of [125I]-Sar1-Ile8-Ang II binding to Angiotensin II receptor type 1 from rabbit aorta
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 748.95, ALogP 8.32, HBA 8, HBD 1, PSA 127.67, QED 0.19
Compound (SMILES): C/N=C(/N)Nc1ccc(OCc2ccccc2)c(-c2ccccc2)c1
InChIKey: LEEVDTULXZIWFE-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Binding affinity against C5a anaphylatoxin chemotactic receptor assayed on human monocyte cell line U937
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.42, ALogP 4.29, HBA 2, HBD 2, PSA 59.64, QED 0.54
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2S(=O)(=O)N(C)C
InChIKey: JMKCCQXMGNDKRM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 531.59, ALogP 3.41, HBA 9, HBD 0, PSA 116.39, QED 0.23
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCC(O)CO
InChIKey: IUBBRMXOTDNDIF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 350.38, ALogP -0.02, HBA 9, HBD 4, PSA 145.97, QED 0.52
Compound (SMILES): CCOCCn1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc43)cc2)c2c(C(=O)OC)cccc21
InChIKey: ZTDQUQMLLQRMHP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 496.57, ALogP 4.8, HBA 8, HBD 0, PSA 88.24, QED 0.17
Compound (SMILES): C=C(C)c1ccc([C@H]2CC3CCC(N3)[C@H]2C(=O)CC)cc1
InChIKey: MKXUKRGNCYWSRF-AFNJWWOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards serotonin transporter (SERT) by using [3H]paroxetine as radioligand
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 283.42, ALogP 3.92, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(COC(=O)/C=C/C(=O)O)c(O)c(C(=O)O)c(C)c1O2
InChIKey: VEGGRTFDFMUBPD-ONEGZZNKSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.36, ALogP 2.23, HBA 10, HBD 4, PSA 193.96, QED 0.21
Compound (SMILES): COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)cc(O)c(C=O)c1O2
InChIKey: HTAATVDZOHXHBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1&2
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 372.33, ALogP 2.95, HBA 8, HBD 2, PSA 119.36, QED 0.47
Compound (SMILES): C[C@@H]([C@H](O)c1ccc2c(c1)CC(=O)N2)N1CCC(Cc2ccccc2)CC1
InChIKey: FCXXSNGUDWIOQU-HJPURHCSSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Tested for the NMDA antagonist activity using a functional assay, by protection of cultured hippocampus neurons from the toxic effects of extracellularly applied glutamate
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.49, ALogP 3.56, HBA 3, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4ccncc43)cc1)cn2C(=O)N(C)C
InChIKey: NWXZGUNKHNSQRC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 495.54, ALogP 4.29, HBA 8, HBD 0, PSA 99.32, QED 0.27
Compound (SMILES): Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(C)c(O)c(C(=O)O)c(C)c1O2
InChIKey: FOKAHYDSEWGOHN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1&2
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 358.3, ALogP 2.86, HBA 7, HBD 3, PSA 130.36, QED 0.42
Compound (SMILES): O=C1CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C(Cc2c[nH]c3ccccc23)N1
InChIKey: XTSMGYUOSWQEGE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I]Trp8-substance P displacement.
Measurement: IC50 = 4333 nM (pChEMBL 5.360000133514404)
Descriptors: MW 469.38, ALogP 4.28, HBA 2, HBD 2, PSA 65.2, QED 0.56
Compound (SMILES): O=C(NCc1ccc(Cc2c[nH]cn2)cc1)Nc1ccccc1Cl
InChIKey: QVPROOGXXBWFSA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 340.81, ALogP 3.98, HBA 2, HBD 3, PSA 69.81, QED 0.66
Compound (SMILES): Cc1nc2ccn(Cc3ccc(C(=O)c4cn(C(=O)N(C)C)c5cc(-c6ccc(F)cc6)ccc45)cc3)cc-2n1
InChIKey: NQTAJTHUYLXWAO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 531.59, ALogP 6.26, HBA 6, HBD 0, PSA 73.02, QED 0.25
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1CCCC1C(=O)NO
InChIKey: MDDQQIMYYBMNMU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 328.31, ALogP 1.52, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: RBLCSCFFNCADJO-UEEDVJNSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 4.58 nM (pChEMBL 8.34000015258789)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): C/C=C1\CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O
InChIKey: HHBHJZWCTGSGPC-AWNIVKPZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 312.41, ALogP 2.47, HBA 5, HBD 1, PSA 72.83, QED 0.58
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: CCIGYTQGGWYUNA-LELZANKISA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Affinity for human Prostanoid FP receptor expressed in COS-7 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 394.51, ALogP 2.99, HBA 5, HBD 4, PSA 107.22, QED 0.38
Compound (SMILES): CCCc1c(OCCCCOc2ccc(/C=C/C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: XGUIGUUQJRJNFL-QGOAFFKASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.55, ALogP 6.78, HBA 5, HBD 1, PSA 81.79, QED 0.18
Compound (SMILES): CN(CC(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccs1
InChIKey: POOMWRWFJAPJOF-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of [125I]NKA binding to neurokinin NK2 receptor from rat duodenum membranes
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 517.52, ALogP 6.28, HBA 4, HBD 1, PSA 43.78, QED 0.38
Compound (SMILES): CCOC(=O)C1CCN(Cc2cc(C(C)C)c(O)c(C(C)C)c2)CC1
InChIKey: KOFRYHLEOWESOL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.5, ALogP 4.41, HBA 4, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): O=C(NCCc1ccccc1Cl)NCc1ccc(Cc2c[nH]cn2)cc1
InChIKey: WREXENSOFPCGGR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 368.87, ALogP 3.7, HBA 2, HBD 3, PSA 69.81, QED 0.59
Compound (SMILES): O=C(NCc1ccc(Cc2c[nH]cn2)cc1)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HZFNEUHINYNBMT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.39, ALogP 5.04, HBA 2, HBD 3, PSA 69.81, QED 0.46
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CC=C4C=C(C(=O)O)CC[C@]4(C)C3C=C[C@@]21C)C(C)C
InChIKey: MESBERRLWVPOKD-RCFJZYRUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of Steroid 5-alpha-reductase in human prostatic tissue.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 425.61, ALogP 5.61, HBA 2, HBD 1, PSA 57.61, QED 0.6
Compound (SMILES): CCCc1c(OCCCCOc2ccccc2CC(=O)O)ccc2c(-c3ccccc3)noc12
InChIKey: QALKNNRYYQXXEQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CC=C4C=C(C(=O)O)C=C[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: AKOGJNHEPRFBPG-RCFJZYRUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of Steroid 5-alpha-reductase in human prostatic tissue.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 425.61, ALogP 5.61, HBA 2, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CC[C@H]4C=C(C(=O)O)C=C[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: VCZWBSGVTXKGII-ZQQHBOPZSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of Steroid 5-alpha-reductase in human prostatic tissue.
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 427.63, ALogP 5.69, HBA 2, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CC(OCc1ccccc1)[C@H](NC(=O)C(=O)NO)C(=O)N[C@@H](C)c1ccccc1
InChIKey: ONDDWGCONIGAEF-RARQCXRASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 399.45, ALogP 1.46, HBA 5, HBD 4, PSA 116.76, QED 0.3
Compound (SMILES): CCCCCCCCC/C=C1\CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O
InChIKey: CNIXVXXLFHNKNC-KGENOOAVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 424.62, ALogP 5.59, HBA 5, HBD 1, PSA 72.83, QED 0.21
Compound (SMILES): CCCc1cc2c(cc1OCc1sccc1S(=O)(=O)Nc1onc(C)c1Br)OCO2
InChIKey: IISLJISTBMPEAA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of I-ET-1 binding to human Endothelin A receptor
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 515.41, ALogP 4.87, HBA 8, HBD 1, PSA 99.89, QED 0.46
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3c2cc(F)c(F)c3F)C1=O
InChIKey: IIJDFZOOYMLZNA-MDWZMJQESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.34, ALogP 1.52, HBA 7, HBD 2, PSA 114.7, QED 0.39
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3ccc(I)cc32)C1=O
InChIKey: IGADAULCOXJLII-RBNQXFGJSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 518.26, ALogP 1.71, HBA 7, HBD 2, PSA 114.7, QED 0.34
Compound (SMILES): C[C@]12CC[C@@H](CCc3ccccc3)C(=O)N1[C@H](C(=O)NC(CCCN=C(N)N)C(=O)c1nc3ccccc3s1)CS2.Cl
InChIKey: MHJXHTPCWUFHRE-KSSWLMMYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin.
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 592.79, ALogP 3.72, HBA 7, HBD 3, PSA 143.77, QED 0.13
Compound (SMILES): C[C@]12CC[C@H](CCc3ccccc3)C(=O)N1[C@H](C(=O)NC(CCCN=C(N)N)C(=O)c1nc3ccccc3s1)CS2.Cl
InChIKey: MHJXHTPCWUFHRE-DGRYJWDFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin.
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 592.79, ALogP 3.72, HBA 7, HBD 3, PSA 143.77, QED 0.13
Compound (SMILES): C[C@]12CC[C@@H](Cc3ccccc3)C(=O)N1[C@H](C(=O)NC(CCCN=C(N)N)C(=O)c1nccs1)CS2.Cl
InChIKey: NGTBECNYVMEOFW-YKZVRMPISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 528.7, ALogP 2.18, HBA 7, HBD 3, PSA 143.77, QED 0.19