lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: ZHRKDWCBKIOLKI-DLTAMOENSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 702.86, ALogP 5.66, HBA 7, HBD 5, PSA 162.67, QED 0.1
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1nc2ccccc2[nH]1
InChIKey: IOSGXZKTOLVOTQ-MHDHXZMLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 610.76, ALogP 3.87, HBA 6, HBD 5, PSA 153.44, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)c1nc2ccccc2[nH]1
InChIKey: GDHJQGJCKHJHHZ-NSGJQZOKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 568.72, ALogP 3.7, HBA 6, HBD 5, PSA 150.36, QED 0.18
Compound (SMILES): NCCOCCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCc2ccccc21
InChIKey: OLKKHIHOJAUDLW-GZMKETDRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 614.77, ALogP 3.31, HBA 7, HBD 4, PSA 131.78, QED 0.15
Compound (SMILES): NCCOCCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCc2ccccc2C1
InChIKey: WQLGWARXJRJOIZ-SZVSUXHCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 628.8, ALogP 3.39, HBA 7, HBD 4, PSA 131.78, QED 0.15
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1C#CCO
InChIKey: SUAVDNSMMJUXNU-IVZWLZJFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 362.23, ALogP -2.36, HBA 8, HBD 5, PSA 171.31, QED 0.29
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1C#CCCO
InChIKey: QNDKCBHETKHMDS-HBNTYKKESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 376.26, ALogP -1.97, HBA 8, HBD 5, PSA 171.31, QED 0.29
Compound (SMILES): C#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: AQSXPZRJLDMJIN-DJLDLDEBSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 332.2, ALogP -1.72, HBA 7, HBD 4, PSA 151.08, QED 0.38
Compound (SMILES): CCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GQWHVTJRYQMQQT-YNEHKIRRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 388.31, ALogP -0.16, HBA 7, HBD 4, PSA 151.08, QED 0.3
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1C#Cc1ccccc1
InChIKey: UFYBSUQIDINTAR-RRFJBIMHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.3, ALogP -0.31, HBA 7, HBD 4, PSA 151.08, QED 0.4
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCC[C@H]1C(=O)N1CC[C@H](O/N=C\c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: OVNHQNVDWMBWDP-HYJLWQQHSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1629.77
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1
InChIKey: GQSSECURHCUEBG-XZOYJPPVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Ki
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 527.57, ALogP 2.05, HBA 7, HBD 4, PSA 160.13, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc2ccccc2cc1C(N)=O
InChIKey: BFJVXKVRUWYCMH-LLIYUYTPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Ki
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 620.66, ALogP 2.3, HBA 8, HBD 5, PSA 203.22, QED 0.17
Compound (SMILES): Cl.Cl.NCc1nc2ccccc2[nH]1
InChIKey: HAEYZZSSSUIZAN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by scintillation proximity assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 147.18, ALogP 1.02, HBA 2, HBD 2, PSA 54.7, QED 0.63
Compound (SMILES): O=C1N=C(Nc2ccccc2)N=C2C1N=CN2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: NKCIAXNYJIRBFY-VCKSIFHUSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against Herpes simplex virus type-I specific thymidine kinase
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 343.34, ALogP -0.43, HBA 8, HBD 3, PSA 119.11, QED 0.69
Compound (SMILES): O=C1N=C(Nc2ccccc2)N=C2C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIKey: JVXMQWQLNNVFIP-VCKSIFHUSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against Herpes simplex virus type-I specific thymidine kinase
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 423.32, ALogP -0.31, HBA 9, HBD 4, PSA 165.64, QED 0.46
Compound (SMILES): CCCN1C(=O)C2NC(c3ccc(OCC(=O)NCCNC(=O)C(N)CC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](Cc4ccccc4)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O)cc3)=NC2N(CCC)C1=O
InChIKey: QOUAWNKJDSBIGC-LARIJJOSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Ability to inhibit the binding of [125I]physalaemin to the SP receptors in rat telencephalon slices
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1140.38
Compound (SMILES): CCCN1C(=O)C2NC(c3ccc(OCC(=O)NCCNC(=O)C(N)CC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](Cc4ccccc4)C(=O)NCC(N)=O)cc3)=NC2N(CCC)C1=O
InChIKey: JTXAYIODRXIIPR-IXQGETFVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Ability to inhibit the binding of [125I]physalaemin to the SP receptors in rat telencephalon slices
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 896.02, ALogP -0.8, HBA 12, HBD 8, PSA 288.85, QED 0.05
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N(C)C)cc(C)nc34)c2Cl)cc1.Cl.Cl
InChIKey: UWFWDMUHOKXGRZ-RPVSWQTKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 634.56, ALogP 5.65, HBA 6, HBD 2, PSA 103.87, QED 0.22
Compound (SMILES): CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C.Cl
InChIKey: XUSDROCCRCGIBA-IEGYNWRZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 659.89, ALogP 3.24, HBA 7, HBD 5, PSA 170.35, QED 0.18
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1.Cl.Cl
InChIKey: QMNWXHSYPXQFSK-KLXURFKVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92544 nM (pChEMBL 4.033999919891357)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): Br.COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C
InChIKey: DNRGDGHHUXOTBL-QSEJJJGTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 777.02, ALogP 1.62, HBA 10, HBD 8, PSA 238.28, QED 0.05
Compound (SMILES): Cc1cc(N(C)C)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1.Cl.Cl
InChIKey: BWYMXSFNCKZNAY-CWQUOYFRSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 648.59, ALogP 5.99, HBA 6, HBD 1, PSA 95.08, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: YJEITIRWMUEULI-PKAIDYEGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Plasma renin inhibitory activity was evaluated in lyophilized human plasma with 0.1%EDTA
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 796.92, ALogP 3.55, HBA 9, HBD 6, PSA 213.37, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: LCLVBRUWZGKOPC-FYLPQQCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Plasma renin inhibitory activity was evaluated in lyophilized human plasma with 0.1%EDTA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 760.94, ALogP 3.31, HBA 9, HBD 6, PSA 213.37, QED 0.09
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(C)C)C(C)C
InChIKey: RDUQYQJWVCWCHW-NGTAMTFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 750.98, ALogP 2.41, HBA 7, HBD 7, PSA 194.83, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: ZYECEUZMVSGTMR-LBDWYMBGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against bovine coagulation factor X
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 697.75, ALogP 0.38, HBA 9, HBD 8, PSA 290.34, QED 0.03
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@]1(C)O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LAUJHHDMVNOAOD-CPJTVBMOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA (N6-cyclohexyl adenosine) to rat brain membrane Adenosine A1 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 399.45, ALogP 0.65, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@]1(C)O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LAUJHHDMVNOAOD-SQIXAUHQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA (N6-cyclohexyl adenosine) to rat brain membrane Adenosine A1 receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 399.45, ALogP 0.65, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): C[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MXYRZDAGKTVQIL-IOSLPCCCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA (N6-cyclohexyl adenosine) to rat brain membrane Adenosine A1 receptor
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 281.27, ALogP -1.81, HBA 9, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): C[C@@]1(n2cnc3c(NC4CCCC4)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NENOABRBUVWXMP-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA (N6-cyclohexyl adenosine) to rat brain membrane Adenosine A1 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 349.39, ALogP -0.03, HBA 9, HBD 4, PSA 125.55, QED 0.61
Compound (SMILES): O=C1N=CN=C2C([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)=CNC12
InChIKey: RQHBVRNPSOSSFT-UCTOAFABSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Ability to inhibit purine nucleoside phosphorylase (PNP)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 267.24, ALogP -2.67, HBA 7, HBD 4, PSA 123.74, QED 0.43
Compound (SMILES): NC1=NC(=O)C2NC=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1
InChIKey: DQFWBDNNOSWHRZ-ZZETYHSLSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Ability to inhibit purine nucleoside phosphorylase (PNP)
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 282.26, ALogP -3.38, HBA 8, HBD 5, PSA 149.76, QED 0.35
Compound (SMILES): NC(=O)c1coc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: ZDPNWKLPQYGRKA-OFBRYVQJSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate) substrate of Inosine-5'-monophosphate dehydrogenase 1
Measurement: Ki = 37970 nM (pChEMBL 4.420000076293945)
Descriptors: MW 652.4, ALogP -2.17, HBA 18, HBD 8, PSA 327.52, QED 0.1
Compound (SMILES): NC(=O)c1c[se]c([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: YULSESLRMNNQOO-FAAWYDDFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate) substrate of Inosine-5'-monophosphate dehydrogenase 1
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 715.36
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: USVZVGVBJINATN-FAAWYDDFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate) substrate of Inosine-5'-monophosphate dehydrogenase 1
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 668.47, ALogP -1.7, HBA 18, HBD 8, PSA 314.38, QED 0.11
Compound (SMILES): NC(=O)c1cccc([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: VTBRDAVDKUPNCF-LGUPZVGRSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: The compound was assayed to determine the inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 660.47, ALogP -1.65, HBA 16, HBD 8, PSA 305.15, QED 0.11
Compound (SMILES): O=C1N=CN=C2C([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)=NNC12
InChIKey: PJPXRJVAWSAZFX-DKSHWDCFSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: PNP activity in human RBC
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 268.23, ALogP -3.19, HBA 8, HBD 4, PSA 136.1, QED 0.42
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)n1
InChIKey: XDDGVTBJYGSVPM-DBRKOABJSA-N
Target: Glutamate dehydrogenase 1, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P00366
Assay: In vitro inhibitory activity against bovine liver glutamate dehydrogenase (GDH)
Measurement: Ki = 65200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 340.25, ALogP -1.49, HBA 8, HBD 5, PSA 172.43, QED 0.4
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3F)[C@@H](O)[C@H]2O)n1
InChIKey: GKVVJZPLCCETPD-ZPUKAJLSSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: The compound was assayed to determine the inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 671.45, ALogP -1.33, HBA 18, HBD 7, PSA 307.04, QED 0.12
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: UJHDGCFBTZKGCD-DVEZZWKBSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 1 (IMPDH type I)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 703.47, ALogP -1.6, HBA 18, HBD 8, PSA 318.04, QED 0.1
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: CRWWKLKZKYLFQV-VSKCBFOOSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P24547
Assay: Compound was tested for inhibitory activity against Inosine-5'-monophosphate dehydrogenase, the type of inhibition in not competitive
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 667.49, ALogP -2.19, HBA 18, HBD 8, PSA 318.04, QED 0.1
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](F)[C@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: SXDOXQDCRJQRTG-KGPUBPOUSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: The compound was assayed to determine the inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 705.46, ALogP -0.62, HBA 17, HBD 7, PSA 297.81, QED 0.12
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](F)[C@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: ZEQGRBUGKFEVBK-WOLKDNKESA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: The compound was assayed to determine the inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 669.48, ALogP -1.22, HBA 17, HBD 7, PSA 297.81, QED 0.12
Compound (SMILES): OC[C@H]1O[C@@H](Cn2cnc3c(NC4CC5CCC4O5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AXMPLTPJMXKDIV-NODDMWKQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Adenosine receptor agonistic activity against isoproterenol (1 uM) stimulated cAMP accumulation in DDT MF-2 cells
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 377.4, ALogP -0.96, HBA 10, HBD 4, PSA 134.78, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](Cn2cnc3c(NC4CC5CC4CC5O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LFAJUSRSNIDJDN-PVKTVHSPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Adenosine receptor agonistic activity against isoproterenol (1 uM) stimulated cAMP accumulation in DDT MF-2 cells
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.43, ALogP -1.12, HBA 10, HBD 5, PSA 145.78, QED 0.43
Compound (SMILES): O=C1CC2CC(Nc3ncnc4c3ncn4C[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C1C2
InChIKey: FHYVXHZVGNDRHK-CWRWFNSISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Adenosine receptor agonistic activity against isoproterenol (1 uM) stimulated cAMP accumulation in DDT MF-2 cells
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 389.41, ALogP -0.91, HBA 10, HBD 4, PSA 142.62, QED 0.51
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)C(N)=O
InChIKey: OOFGDKLZKHQJPO-HTDJBETHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Ability to inhibit the binding of [125I]physalaemin to the SP receptors in rat telencephalon slices
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 996.16, ALogP 0.55, HBA 16, HBD 10, PSA 314.14, QED 0.04
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc([N+](=O)[O-])cc1
InChIKey: FBADGFAFBYNXNM-YNEHKIRRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory effect on Lactobacillus casei thymidylate synthase
Measurement: Ki = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 429.28, ALogP -0.13, HBA 9, HBD 4, PSA 194.22, QED 0.27
Compound (SMILES): CC(=O)N(C(=O)CSc1ccccc1)[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: FBIHQPGILFXUBP-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 848.02, ALogP 1.49, HBA 9, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CC1(C)C=C(C(=O)NC/C=C/c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)C(C)(C)N1[O]
InChIKey: HGSSLMXKMVLADM-FWLOBVJOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: In vitro inhibitory activity against Thymidylate synthetase was evaluated
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 449.48, ALogP -0.55, HBA 8, HBD 4, PSA 156.79, QED 0.45
Compound (SMILES): CC1(C)CC(NC(=O)CSc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)CC(C)(C)N1[O]
InChIKey: ITUNFNCEWQGKCP-WOSRLPQWSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: In vitro inhibitory activity against Thymidylate synthase was evaluated
Measurement: Ki = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 471.56, ALogP -0.25, HBA 9, HBD 4, PSA 156.79, QED 0.41
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CS(=O)(=O)CC(C)C
InChIKey: GGJQHHDYMXXKAP-LGTXBLIGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested for inhibition of human renal renin at the pH optimum 7.4
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 635.83, ALogP 2.54, HBA 8, HBD 5, PSA 179.58, QED 0.19
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)COC(C)C
InChIKey: HOFGDBTZCYBJSI-KEVKATSASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 573.74, ALogP 2.89, HBA 7, HBD 5, PSA 154.67, QED 0.22
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CS(=O)(=O)C(C)C
InChIKey: BOCFHWQRLDPGEF-KEVKATSASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 621.8, ALogP 2.29, HBA 8, HBD 5, PSA 179.58, QED 0.2
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CSCCCc1ccccc1
InChIKey: MSHZWEWZGLJLLF-GDZXGLFHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 599.84, ALogP 4.88, HBA 6, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CSCCc1ccccc1
InChIKey: OZZYTVPCZNRXQO-NXKWUFEUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 585.81, ALogP 4.49, HBA 6, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CSCc1ccccc1
InChIKey: CYJSCUAPHHHIDK-VCWDAVCJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 571.78, ALogP 4.45, HBA 6, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CSc1ccccc1
InChIKey: BEIZIYBQZSDFFW-XDWXJERXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 557.76, ALogP 4.31, HBA 6, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CSc1ccccc1
InChIKey: ZUWHVNGPQGDVBP-GIFPIDKJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 623.82, ALogP 4.26, HBA 7, HBD 5, PSA 145.44, QED 0.16
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CSC(C)C
InChIKey: HOMIXIGBHXBJNJ-KEVKATSASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 589.8, ALogP 3.61, HBA 7, HBD 5, PSA 145.44, QED 0.21
Compound (SMILES): CC(C)COC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: RUMOJKZUMOVWRI-KELGSRBJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 521.7, ALogP 3.19, HBA 6, HBD 4, PSA 125.99, QED 0.3
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)COC(C)C
InChIKey: BDIKGNMEHBPIPP-FCJDFRRUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 507.67, ALogP 2.94, HBA 6, HBD 4, PSA 125.99, QED 0.33
Compound (SMILES): CC(C)CC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OC(C)(C)C
InChIKey: HMHDZBAQEVCMQF-QNRWOPMTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 621.82, ALogP 5.05, HBA 6, HBD 5, PSA 145.44, QED 0.16
Compound (SMILES): CC(C)CC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OC(C)(C)C
InChIKey: KHWUUKOCPOUZAU-QNRWOPMTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested for inhibition of human renal renin at the pH optimum 7.4
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 621.82, ALogP 5.05, HBA 6, HBD 5, PSA 145.44, QED 0.16
Compound (SMILES): CC(C)CCC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: WYTJYTNQWLQXNY-WXIAYYLYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 585.79, ALogP 4.29, HBA 6, HBD 5, PSA 145.44, QED 0.2
Compound (SMILES): CC(C)CCC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: OXMZVCCLJUZXAE-UHRQBARKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 519.73, ALogP 4.35, HBA 5, HBD 4, PSA 116.76, QED 0.29
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CSC1CCCC1
InChIKey: DRVLICMVSIYLNP-WQDFSMHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 549.78, ALogP 4.19, HBA 6, HBD 4, PSA 116.76, QED 0.29
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CSC1CCCCC1
InChIKey: MJYNGJYATRIJAQ-XDWXJERXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 563.81, ALogP 4.58, HBA 6, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CSC(C)(C)C
InChIKey: OSJIFORWWVROIK-FCJDFRRUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 537.77, ALogP 4.05, HBA 6, HBD 4, PSA 116.76, QED 0.32
Compound (SMILES): CC(C)CSC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: IATQPQNOHIBPPT-KELGSRBJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 537.77, ALogP 3.91, HBA 6, HBD 4, PSA 116.76, QED 0.29
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CS(=O)(=O)C1CCCCC1
InChIKey: AHFUJJHWTNWRFD-XDWXJERXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 595.8, ALogP 3.27, HBA 7, HBD 4, PSA 150.9, QED 0.27
Compound (SMILES): CC(C)CCSC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: OBCXXNDAIQTKQH-UHRQBARKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 551.79, ALogP 4.3, HBA 6, HBD 4, PSA 116.76, QED 0.24
Compound (SMILES): CC(C)CCS(=O)(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: ALPWRSQIBZHTHM-WXIAYYLYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested for inhibition of human renal renin at the pH optimum 7.4
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 649.86, ALogP 2.93, HBA 8, HBD 5, PSA 179.58, QED 0.17
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OC(C)(C)C)[C@H](O)CSC1CCCCC1
InChIKey: SUPOWGINMOGKBY-JDIHBLRXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested for inhibition of human renal renin at the pH optimum 7.4
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 679.93, ALogP 5.68, HBA 7, HBD 5, PSA 145.44, QED 0.14
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OC(C)(C)C)[C@H](O)CSC1CCCCC1
InChIKey: SKSBFQJKEVVOPX-JDIHBLRXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 679.93, ALogP 5.68, HBA 7, HBD 5, PSA 145.44, QED 0.14
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CS(=O)(=O)C1CCCCC1
InChIKey: NRXQAECBMWPEJK-GIFPIDKJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 661.87, ALogP 3.21, HBA 8, HBD 5, PSA 179.58, QED 0.19
Compound (SMILES): CC(C)CC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: RLQYVIBTMGXQBU-LGTXBLIGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 571.76, ALogP 3.9, HBA 6, HBD 5, PSA 145.44, QED 0.22
Compound (SMILES): CC(C)COC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: HSFWMLBQAHNYKT-LGTXBLIGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 587.76, ALogP 3.14, HBA 7, HBD 5, PSA 154.67, QED 0.2
Compound (SMILES): C=CCSc1nc(NC)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O3)c2n1
InChIKey: UGKHYXXKVOTCSV-IVZWLZJFSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 497.36, ALogP 1.02, HBA 11, HBD 5, PSA 198.38, QED 0.13
Compound (SMILES): CCCSc1nc(NC)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O3)c2n1
InChIKey: HHKPIONLVLWICK-IVZWLZJFSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 499.38, ALogP 1.24, HBA 11, HBD 5, PSA 198.38, QED 0.18
Compound (SMILES): CCCSc1nc(N)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O3)c2n1
InChIKey: RCMMZZVKOGGLJX-DJLDLDEBSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Concentration at which 50% of the maximal effect (stimulation of PLC at P2Y1 receptor in the turkey erythrocyte membranes) is reached
Measurement: EC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 485.35, ALogP 0.79, HBA 11, HBD 5, PSA 212.37, QED 0.19
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cccc12
InChIKey: GNATZFCGYXHMGY-IRXDYDNUSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Binding affinity towards NPFF receptor was measured by the displacement of [125I]-YLFQPQRF-NH2
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 550.64, ALogP -2.32, HBA 8, HBD 7, PSA 235.33, QED 0.08
Compound (SMILES): Cl.Cl.S=C(NCCCNCCCCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIKey: IBZVBGBUJGROKP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate by chemiluminescence assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 723.11, ALogP 7.49, HBA 4, HBD 6, PSA 72.18, QED 0.03
Compound (SMILES): Cl.Cl.S=C(NCCCNCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIKey: GMVXDRJWZUFZLE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 after 30 mins to 4 hrs by fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 681.03, ALogP 6.32, HBA 4, HBD 6, PSA 72.18, QED 0.05
Compound (SMILES): CCCCCCSc1nc(NC)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O3)c2n1
InChIKey: BQPHCMZWQUVKCW-YNEHKIRRSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 541.46, ALogP 2.42, HBA 11, HBD 5, PSA 198.38, QED 0.11
Compound (SMILES): CSc1nc(N)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O3)c2n1
InChIKey: ODAXSQTYAJHMKC-RRKCRQDMSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at P2Y1 receptor measured as capacity to stimulate 50% phospholipase C in turkey erythrocyte membranes
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 457.3, ALogP 0.01, HBA 11, HBD 5, PSA 212.37, QED 0.21
Compound (SMILES): C=Cc1nc2c(N)ncnc2n1[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: QIVDTEHVUOJPAV-LKEWCRSYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 437.24, ALogP -0.07, HBA 10, HBD 5, PSA 212.37, QED 0.36
Compound (SMILES): Cc1nc2c(N)ncnc2n1[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: WSTAKHMZYILMNZ-XLPZGREQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.
Measurement: IC50 = 75100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 425.23, ALogP -0.41, HBA 10, HBD 5, PSA 212.37, QED 0.37
Compound (SMILES): CNc1ccnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: MQQDCUQFISLLSX-IVZWLZJFSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 424.24, ALogP 0.35, HBA 9, HBD 5, PSA 185.49, QED 0.38
Compound (SMILES): CNc1nc(I)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: JFQFIUWCEZBDNH-RRKCRQDMSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Concentration at which 50% of the maximal effect (stimulation of PLC at P2Y1 receptor in the turkey erythrocyte membranes) is reached
Measurement: EC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 551.13, ALogP 0.35, HBA 10, HBD 5, PSA 198.38, QED 0.18
Compound (SMILES): CONc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: CJJFDBWBZJGYIY-XLPZGREQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.23, ALogP -0.33, HBA 11, HBD 5, PSA 207.61, QED 0.26
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccccc1
InChIKey: TUPJWUPSLFJGQR-YNEHKIRRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory effect on Lactobacillus casei thymidylate synthase
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 384.28, ALogP -0.04, HBA 7, HBD 4, PSA 151.08, QED 0.52
Compound (SMILES): Cc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
InChIKey: VXEMJHOYOBDZHI-BFHYXJOUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory effect on Lactobacillus casei thymidylate synthase
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 398.31, ALogP 0.27, HBA 7, HBD 4, PSA 151.08, QED 0.52
Compound (SMILES): COc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
InChIKey: JSECGRDPKJYERQ-BFHYXJOUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory effect on Lactobacillus casei thymidylate synthase
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 414.31, ALogP -0.03, HBA 8, HBD 4, PSA 160.31, QED 0.48
Compound (SMILES): Nc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
InChIKey: VOVNIQUVTRDMGX-YNEHKIRRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory effect on Lactobacillus casei thymidylate synthase
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 399.3, ALogP -0.46, HBA 8, HBD 5, PSA 177.1, QED 0.33
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc(OCc2ccccc2)cc1
InChIKey: WBQVPNGHCJTSSK-XUVXKRRUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory effect on Lactobacillus casei thymidylate synthase
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 490.41, ALogP 1.54, HBA 8, HBD 4, PSA 160.31, QED 0.34
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc(O)cc1
InChIKey: FITQCXBNGAYEHX-YNEHKIRRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory effect on Lactobacillus casei thymidylate synthase
Measurement: Ki = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 400.28, ALogP -0.33, HBA 8, HBD 5, PSA 171.31, QED 0.42
Compound (SMILES): CN(C)c1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
InChIKey: ZWVQFRZANSMQRB-RRFJBIMHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory effect on Lactobacillus casei thymidylate synthase
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 427.35, ALogP 0.03, HBA 8, HBD 4, PSA 154.32, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
InChIKey: HDOUTIGHYBDMMB-BFHYXJOUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory effect on Lactobacillus casei thymidylate synthase
Measurement: Ki = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 409.29, ALogP -0.17, HBA 8, HBD 4, PSA 174.87, QED 0.49
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: KCWQZALHXQHMOQ-YNEHKIRRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory effect on Lactobacillus casei thymidylate synthase
Measurement: Ki = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 452.28, ALogP 0.98, HBA 7, HBD 4, PSA 151.08, QED 0.49
Compound (SMILES): NC(=O)c1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
InChIKey: IRZJBSZMYWHGTO-YNEHKIRRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory effect on Lactobacillus casei thymidylate synthase
Measurement: Ki = 5670 nM (pChEMBL 5.25)
Descriptors: MW 427.31, ALogP -0.94, HBA 8, HBD 5, PSA 194.17, QED 0.36
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc(Br)cc1
InChIKey: BPABLZCEPTUPRF-YNEHKIRRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory effect on Lactobacillus casei thymidylate synthase
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 463.18, ALogP 0.72, HBA 7, HBD 4, PSA 151.08, QED 0.47
Compound (SMILES): COC(=O)c1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
InChIKey: XGPHCIFEWUNDER-BFHYXJOUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory effect on Lactobacillus casei thymidylate synthase
Measurement: Ki = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.32, ALogP -0.25, HBA 9, HBD 4, PSA 177.38, QED 0.34
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1C(F)(F)F
InChIKey: AOHHEIONYLEPLB-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed dTMP formation using dUMP as substrate by spectrophotometric analysis in presence of CH2-H4-folate
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 376.18, ALogP -0.69, HBA 7, HBD 4, PSA 151.08, QED 0.5
Compound (SMILES): CSSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
InChIKey: FFKBJBIVDRSJLG-BWGWEBPHSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of choline acetyltransferase isolated from squid head ganglia
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 813.63, ALogP -0.58, HBA 19, HBD 9, PSA 346.56, QED 0.05
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)CCCCCCN)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: PRYCKXQCDGEFFJ-CZSMCTLESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for antagonist activity against NK1 receptor in rabbit vena cava by using substance P (SP) as agonist
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 816.02, ALogP 4.26, HBA 8, HBD 4, PSA 175.94, QED 0.11
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)OCCCCCCN)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: XTBGOODXUVJDEK-IUFSZXBYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for antagonist activity against NK1 receptor in rabbit vena cava by using substance P (SP) as agonist
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 832.01, ALogP 4.22, HBA 9, HBD 4, PSA 185.17, QED 0.11
Compound (SMILES): O=S(=O)(O)C[C@@H]1[C@@H](O[C@]2(COS(=O)(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]2OS(=O)(=O)O)O[C@@H](CS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIKey: SPTMKZFCKGGREL-VUDBDWLISA-N
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Dissociation constant for Fibroblast growth factor 1
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 964.84, ALogP -6.39, HBA 25, HBD 8, PSA 518.03, QED 0.05
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)N(Cc1cn([C@H]3C[C@H](O)[C@@H](COP(O)O)O3)c(=O)[nH]c1=O)C(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CC2
InChIKey: QDKOGILRNIBHOV-WMGAJAHGSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory activity against human thymidylate synthase with variable concentration of dUMP and fixed N5,10-CH2-H4PteGlu (200 uM)
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 748.64, ALogP -1.44, HBA 16, HBD 10, PSA 324.75, QED 0.08
Compound (SMILES): CCCCc1ccc(NC2=NC(=O)C3N=CN([C@H]4C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)C3=N2)cc1
InChIKey: KFOQRLJVFKLMCQ-MYAYHUAGSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Compound was tested for its inhibitory activity against HeLa DNA polymerase alpha, Ki values were obtained in the absence of dGTP
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 639.39, ALogP 1.27, HBA 13, HBD 6, PSA 258.7, QED 0.18
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSCCC(=O)NCCc1c[nH]c2ccccc12
InChIKey: YSFQYOZXYACIQA-XILBVEEWSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of serotonin N-acetyl-transferase
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 981.81, ALogP 0.37, HBA 19, HBD 11, PSA 391.45, QED 0.03