lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1O)NO
InChIKey: CRKJGMQLKRTZPW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.26, ALogP 2.3, HBA 7, HBD 3, PSA 150.08, QED 0.33
Compound (SMILES): O=P(O)(O)C(CNc1ccncc1)P(=O)(O)O
InChIKey: PHSBWGJKPMTUGF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 282.13, ALogP 0.17, HBA 4, HBD 5, PSA 139.98, QED 0.48
Compound (SMILES): O=P(O)(O)C(CNc1ccccn1)P(=O)(O)O
InChIKey: BHVCADPDEFLLGM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 282.13, ALogP 0.17, HBA 4, HBD 5, PSA 139.98, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: SESYXDSEOCRODR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.42, ALogP 1.25, HBA 7, HBD 3, PSA 158.95, QED 0.33
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1ccc(F)cc1)NO
InChIKey: DMOIDCGAIGWXGJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 426.38, ALogP 1.14, HBA 7, HBD 3, PSA 158.95, QED 0.34
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccs1)NO
InChIKey: JMWYGNIQHYKDCH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 371.4, ALogP 1.35, HBA 7, HBD 2, PSA 129.85, QED 0.43
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: AJLFOPYRIVGYMJ-INTXDZFKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against HMG CoA reductase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.52, ALogP 3.95, HBA 5, HBD 1, PSA 72.83, QED 0.7
Compound (SMILES): CCCCCCC(CCCC)C(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WVPPATHVDSBURI-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 346.3, ALogP 2.76, HBA 3, HBD 5, PSA 135.29, QED 0.29
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NO
InChIKey: NJSIDFBPVWKNNH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 365.37, ALogP 1.29, HBA 6, HBD 2, PSA 129.85, QED 0.43
Compound (SMILES): CCCCCCCCc1ccnc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1
InChIKey: WQMUWTUKVXWONB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 464.64, ALogP 5.87, HBA 5, HBD 1, PSA 75.19, QED 0.36
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)F)NO
InChIKey: WYVILPRSBDCCKY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 357.27, ALogP 0.75, HBA 6, HBD 2, PSA 129.85, QED 0.44
Compound (SMILES): CCCCCC(C)NC(P(=O)(O)O)P(=O)(O)O
InChIKey: MDNWVNRVBVUNFS-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 289.21, ALogP 1.18, HBA 3, HBD 5, PSA 127.09, QED 0.34
Compound (SMILES): O=P(O)(O)C(O)(Cc1c[nH]cn1)P(=O)(O)O
InChIKey: QJYHEVLLGQDDSN-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 272.09, ALogP -1.05, HBA 4, HBD 6, PSA 163.97, QED 0.38
Compound (SMILES): N=C(N)Nc1ncc(Cl)cc1/C=C/c1cccc(C(=O)O)c1
InChIKey: SOQIBKKMTTVYPH-SNAWJCMRSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Ability to inhibit tissue plasminogen activator (quadratech) and S-2444 as substrate
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 316.75, ALogP 2.91, HBA 3, HBD 4, PSA 112.09, QED 0.51
Compound (SMILES): CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
InChIKey: YZHIXLCGPOTQNB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required against L100I mutant HIV-1 reverse transcriptase
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 335.86, ALogP 5.37, HBA 3, HBD 1, PSA 34.4, QED 0.59
Compound (SMILES): COc1ccc(/C=C/c2cc(Cl)cnc2N=C(N)N)cc1
InChIKey: JUNFWXCLWIBPME-GORDUTHDSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Ability to inhibit tissue plasminogen activator (quadratech) and S-2444 as substrate
Measurement: Ki = 60100 nM (pChEMBL 4.21999979019165)
Descriptors: MW 302.77, ALogP 2.82, HBA 3, HBD 2, PSA 86.52, QED 0.67
Compound (SMILES): CCCCCCc1ccnc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1
InChIKey: YNDKGDUUHXQIGS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 436.58, ALogP 5.09, HBA 5, HBD 1, PSA 75.19, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1nc(CCCC2CCCC2)cs1
InChIKey: UBEDCHWEFAXZEN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.66, ALogP 6.15, HBA 5, HBD 1, PSA 62.3, QED 0.43
Compound (SMILES): CCC(C)CNC(P(=O)(O)O)P(=O)(O)O
InChIKey: ODVPKSLIYNODOK-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 261.15, ALogP 0.26, HBA 3, HBD 5, PSA 127.09, QED 0.43
Compound (SMILES): CN(CCCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: VFLFYDXGZMGUAF-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 381.3, ALogP 1.33, HBA 4, HBD 5, PSA 138.53, QED 0.3
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(F)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: OKJBHYFBFWBWSS-TVEITAAYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1145.4
Compound (SMILES): O=P(O)(O)C(Nc1nccc2ccccc12)P(=O)(O)O
InChIKey: JPVMIOWESIQIGB-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 318.16, ALogP 1.29, HBA 4, HBD 5, PSA 139.98, QED 0.53
Compound (SMILES): CC(C)CNC(P(=O)(O)O)P(=O)(O)O
InChIKey: QXOMXPKFXOHUSM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 247.12, ALogP -0.13, HBA 3, HBD 5, PSA 127.09, QED 0.43
Compound (SMILES): N=C(N)Nc1ncc(Cl)cc1/C=C/C1CCCCC1
InChIKey: RMQJGPIZEQLBOX-VOTSOKGWSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Ability to inhibit tissue plasminogen activator (quadratech) and S-2444 as substrate
Measurement: Ki = 71500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 278.79, ALogP 3.63, HBA 2, HBD 3, PSA 74.79, QED 0.58
Compound (SMILES): N=C(N)Nc1ncc(Cl)cc1/C=C/c1ccccc1
InChIKey: ILNYPYUHTVIYGC-VOTSOKGWSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Ability to inhibit tissue plasminogen activator (quadratech) and S-2444 as substrate
Measurement: Ki = 53800 nM (pChEMBL 4.269999980926514)
Descriptors: MW 272.74, ALogP 3.21, HBA 2, HBD 3, PSA 74.79, QED 0.59
Compound (SMILES): CCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: QGLGFSYSGKZIMF-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.11, ALogP 0.18, HBA 3, HBD 5, PSA 135.29, QED 0.44
Compound (SMILES): N=C(N)Nc1ncc(Cl)cc1C#Cc1ccccc1
InChIKey: URZFWJHNFFQSIT-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Ability to inhibit tissue plasminogen activator (quadratech) and S-2444 as substrate
Measurement: Ki = 65900 nM (pChEMBL 4.179999828338623)
Descriptors: MW 270.72, ALogP 2.44, HBA 2, HBD 3, PSA 74.79, QED 0.42
Compound (SMILES): COc1cccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCS(=O)(=O)CC2)c1C
InChIKey: VVRQROUJOMLDKY-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Choristoneura fumiferana
UniProt: O77240
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Choristoneura fumiferana (CfEcR) and a luciferase reporter gene in CHO cells
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 429.54, ALogP 3.18, HBA 5, HBD 1, PSA 89.54, QED 0.74
Compound (SMILES): CCC(C)C(S)CC(Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: GCAAQVSJZSXZDY-HTUXVTFRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested for inhibitory potency against Angiotensin I Converting Enzyme
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.58, ALogP 4.1, HBA 4, HBD 4, PSA 86.63, QED 0.41
Compound (SMILES): CCCCCCCCc1csc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1
InChIKey: SKAIYDIZVHALMK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 469.68, ALogP 6.54, HBA 5, HBD 1, PSA 62.3, QED 0.32
Compound (SMILES): COc1ccccc1CN(C)CCCCCCN(C)CCCCCCCCN(C)CCCCCCN(C)Cc1ccccc1OC
InChIKey: RQNRPAGKWYZNAX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor; Inactive up to 10 uM
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 639.03, ALogP 8.59, HBA 6, HBD 0, PSA 31.42, QED 0.08
Compound (SMILES): CCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: RUPZRJCPTQGQRU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards Trypanosoma cruzi farnesyl pyrophosphate synthase (TcFPPS)
Measurement: Ki = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 234.08, ALogP -0.21, HBA 3, HBD 5, PSA 135.29, QED 0.42
Compound (SMILES): CCCCCCCCCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: LACBURUYQJYAPW-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.26, ALogP 1.97, HBA 3, HBD 5, PSA 127.09, QED 0.29
Compound (SMILES): CCCCCCCCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: QRUSMKZYPLUSKQ-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibitory activity against the human recombinant geranylgeranyl diphosphate synthase (GGPPSase).
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 303.23, ALogP 1.58, HBA 3, HBD 5, PSA 127.09, QED 0.31
Compound (SMILES): CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O
InChIKey: VWHGTYCRDRBSFI-ZETCQYMHSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 245.28, ALogP -1.32, HBA 4, HBD 4, PSA 121.52, QED 0.44
Compound (SMILES): COc1cccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCSCC2)c1C
InChIKey: KDJYQHKQLPMHPG-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Choristoneura fumiferana
UniProt: O77240
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Choristoneura fumiferana (CfEcR) and a luciferase reporter gene in CHO cells
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 397.54, ALogP 4.5, HBA 4, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: AJHCSUXXECOXOY-NSHDSACASA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63424
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing LLC-PK1 cells
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 261.28, ALogP 0.24, HBA 3, HBD 4, PSA 108.21, QED 0.62
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
InChIKey: ZIXDDEATQSBHHL-BEFAXECRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 433.6, ALogP 2.96, HBA 6, HBD 5, PSA 104.45, QED 0.35
Compound (SMILES): CC(NC(=O)C(Cc1ccccc1)CC(S)Cc1ccccc1)C(=O)O
InChIKey: WTOUTMLLIMSOGX-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested for inhibitory potency against Angiotensin I converting enzyme
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 371.5, ALogP 3.37, HBA 3, HBD 3, PSA 66.4, QED 0.59
Compound (SMILES): N[C@@H](CS)CNc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: GVHAKJDMTSSDKK-CQSZACIVSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of Geranylgeranyl transferase type I
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 302.4, ALogP 2.72, HBA 4, HBD 4, PSA 75.35, QED 0.62
Compound (SMILES): c1cc(CN2CCCCC2)ccc1CN1CCCCC1
InChIKey: KMCXFMWYRJPFTC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor transfected in SK-N-MC cells
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 272.44, ALogP 3.66, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CCc1c(OC)cccc1C(=O)NC1(C(=O)c2cc(C)cc(C)c2)CCCCC1
InChIKey: CNNCQHZKPJFYFD-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Choristoneura fumiferana
UniProt: O77240
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Choristoneura fumiferana (CfEcR) and a luciferase reporter gene in CHO cells
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 393.53, ALogP 5.19, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)oc2ccccc12
InChIKey: ZHXIMGYEMBZGOI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant ARTD1 by fluorescence assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 240.23, ALogP 3.6, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): CCC/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12
InChIKey: WVZFFIZCUQZVND-DYTRJAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of outward potassium currents (IKn) in human T-lymphocyte N-type potassium channels.
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 310.83, ALogP 4.65, HBA 2, HBD 0, PSA 17.29, QED 0.67
Compound (SMILES): COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
InChIKey: QCAWEPFNJXQPAN-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Choristoneura fumiferana
UniProt: O77240
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Choristoneura fumiferana (CfEcR) and a luciferase reporter gene in CHO cells
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 368.48, ALogP 4.21, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCCCC2)cc1
InChIKey: MPAAOUUFYCEANT-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Spodoptera littoralis
UniProt: E3UJZ5
Assay: Agonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 363.5, ALogP 5.18, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): CCc1c(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCCCC2)ccc2c1OCCO2
InChIKey: PXZUFZXCCVLGIP-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Choristoneura fumiferana
UniProt: O77240
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Choristoneura fumiferana (CfEcR) and a luciferase reporter gene in CHO cells
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 421.54, ALogP 4.95, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): Cc1cc(C)cc(C(=O)C2(NC(=O)c3ccc4c(c3C)OCO4)CCCCC2)c1
InChIKey: FEUFKYIMDJWZJV-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Choristoneura fumiferana
UniProt: O77240
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Choristoneura fumiferana (CfEcR) and a luciferase reporter gene in CHO cells
Measurement: EC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 393.48, ALogP 4.66, HBA 4, HBD 1, PSA 64.63, QED 0.77
Compound (SMILES): C[N+](C)(C)CCC/N=c1\ccn(Cc2ccccc2Cl)c2cc(Cl)ccc12
InChIKey: GYLQHGPPUSVVST-NJNXFGOHSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of outward potassium currents (IKn) in human T-lymphocyte N-type potassium channels.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.38, ALogP 4.99, HBA 2, HBD 0, PSA 17.29, QED 0.41
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@H](C(=O)O)C2CCCCC2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: RRGYQZSBDNWDJM-WSXWNZDHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 680.75, ALogP 3.18, HBA 7, HBD 6, PSA 219.51, QED 0.11
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC(Cc2ccccc2)C(N)=O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: OUSQUOSIODLPFL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP)
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 687.75, ALogP 2.24, HBA 7, HBD 6, PSA 225.3, QED 0.09
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: LENUCMQPYJPVKQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP)
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 541.56, ALogP 2.11, HBA 6, HBD 5, PSA 190.41, QED 0.19
Compound (SMILES): CCCCC/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12
InChIKey: QCZNJMNZZBRTHD-BSYVCWPDSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat brain voltage-gated sodium channel subunit alpha Nav1.2-mediated current expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 338.88, ALogP 5.43, HBA 2, HBD 0, PSA 17.29, QED 0.53
Compound (SMILES): CCCCCCCC/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12
InChIKey: MRYWVTPIIODRFZ-WNAAXNPUSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of outward potassium currents (IKn) in human T-lymphocyte N-type potassium channels.
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 380.96, ALogP 6.6, HBA 2, HBD 0, PSA 17.29, QED 0.37
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: BGRKMKHJBDYTGS-AXPXABNXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibitory activity against human thrombin
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 372.47, ALogP 3.86, HBA 3, HBD 4, PSA 116.81, QED 0.28
Compound (SMILES): CCc1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O
InChIKey: AXOUSXBEKHBGLU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.46, ALogP 2.39, HBA 6, HBD 1, PSA 70.57, QED 0.62
Compound (SMILES): Clc1ccc(/N=c2\ccn(Cc3ccccc3Cl)c3cc(Cl)ccc23)c(Cl)c1
InChIKey: PAKNNKHWZPSIOR-NHFJDJAPSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of outward potassium currents (IKn) in human T-lymphocyte N-type potassium channels.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.18, ALogP 7.54, HBA 2, HBD 0, PSA 17.29, QED 0.31
Compound (SMILES): Cc1[nH]c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c(=O)c1C
InChIKey: NJLNPETVWRAQNN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.47, ALogP 2.31, HBA 6, HBD 1, PSA 70.57, QED 0.72
Compound (SMILES): COc1cccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCOCC2)c1C
InChIKey: IUSJUOIJXMWVAF-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Choristoneura fumiferana
UniProt: O77240
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Choristoneura fumiferana (CfEcR) and a luciferase reporter gene in CHO cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.47, ALogP 3.78, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CC(C)CCCC(C)/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12
InChIKey: MVLUFSGXUMAUTD-WNAAXNPUSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of outward potassium currents (IKn) in human T-lymphocyte N-type potassium channels.
Measurement: IC50 = 1676 nM (pChEMBL 5.78000020980835)
Descriptors: MW 380.96, ALogP 6.46, HBA 2, HBD 0, PSA 17.29, QED 0.45
Compound (SMILES): COc1ccccc1C(=O)C1(NC(=O)c2cccc(OC)c2C)CCCCC1
InChIKey: HLWLRCRKQGQDSK-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Choristoneura fumiferana
UniProt: O77240
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Choristoneura fumiferana (CfEcR) and a luciferase reporter gene in CHO cells
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 381.47, ALogP 4.33, HBA 4, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): Cc1c[nH]c(=O)n(CCCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O
InChIKey: DYZCPAWLFLCJHL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 458.46, ALogP 2.53, HBA 6, HBD 1, PSA 70.57, QED 0.49
Compound (SMILES): Cc1n[nH]c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O
InChIKey: IGRIBIYYAXAWCQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.43, ALogP 1.39, HBA 7, HBD 1, PSA 83.46, QED 0.72
Compound (SMILES): O=C(c1ccccc1)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: RSMDWTVKHVTHAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 398.55, ALogP 5.64, HBA 2, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): COc1ccccc1C(=O)C1(NC(=O)c2cccc(OC)c2C)CCCCCC1
InChIKey: CUMWNRSETVZVNT-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Choristoneura fumiferana
UniProt: O77240
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Choristoneura fumiferana (CfEcR) and a luciferase reporter gene in CHO cells
Measurement: EC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 395.5, ALogP 4.72, HBA 4, HBD 1, PSA 64.63, QED 0.57
Compound (SMILES): COc1cccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCCCCC2)c1C
InChIKey: CBHFZMWINDELST-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Choristoneura fumiferana
UniProt: O77240
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Choristoneura fumiferana (CfEcR) and a luciferase reporter gene in CHO cells
Measurement: EC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 393.53, ALogP 5.33, HBA 3, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): Nc1nc(O)c(N=O)c(NCCCCCCCc2ccccc2)n1
InChIKey: XIXMLKWLUSODGK-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: Inhibitory activity against binding of para-aminobenzoic acid to synthase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 329.4, ALogP 3.77, HBA 7, HBD 3, PSA 113.49, QED 0.45
Compound (SMILES): CCCC[C@H](NC(=O)CCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(CC)c1)NC(C)=O)C(=O)O
InChIKey: RHLVQCYCENTGQZ-SKCDSABHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 654.72, ALogP 2.79, HBA 7, HBD 6, PSA 219.51, QED 0.1
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCCCN)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: GYUIZHLTJIPAIQ-SKCDSABHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP)
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 669.73, ALogP 1.73, HBA 8, HBD 7, PSA 245.53, QED 0.08
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: OFEGIUHAMIWNEU-NQCNTLBGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP)
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 669.69, ALogP 0.87, HBA 8, HBD 7, PSA 262.6, QED 0.09
Compound (SMILES): COc1cccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCC2)c1C
InChIKey: PZYWGXPZWGPWHS-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Choristoneura fumiferana
UniProt: O77240
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Choristoneura fumiferana (CfEcR) and a luciferase reporter gene in CHO cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 4.16, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccco3)[nH]c2n(CCC)c1=O
InChIKey: XJBFUWXRIXHYGK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 302.33, ALogP 1.97, HBA 6, HBD 1, PSA 85.82, QED 0.78
Compound (SMILES): Cc1c[nH]c(=O)n(CC(C)(C)CN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O
InChIKey: GRHNWNVQLGTXTE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 454.49, ALogP 2.63, HBA 6, HBD 1, PSA 70.57, QED 0.7
Compound (SMILES): CCCCCC/N=c1\ccn(Cc2ccccc2Cl)c2cc(Cl)ccc12
InChIKey: CSOPARSTUSJBAN-NJNXFGOHSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of outward potassium currents (IKn) in human T-lymphocyte N-type potassium channels.
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 387.35, ALogP 6.48, HBA 2, HBD 0, PSA 17.29, QED 0.41
Compound (SMILES): O=c1[nH]cc(F)c(=O)n1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
InChIKey: BVVTZMMHKZWLED-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 448.39, ALogP 1.97, HBA 6, HBD 1, PSA 70.57, QED 0.66
Compound (SMILES): CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=S
InChIKey: ZRVSACYKNPKHRS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 0.655 nM (pChEMBL 9.180000305175781)
Descriptors: MW 320.46, ALogP 3.73, HBA 5, HBD 1, PSA 55.61, QED 0.85
Compound (SMILES): CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: FCNGVUOMLWKVEV-BDQAORGHSA-M
Target: Sodium- and chloride-dependent creatine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28570
Assay: Binding affinity towards blood brain barrier choline transporter at 10 uM using rat brain
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 303.51, ALogP 4.88, HBA 1, HBD 0, PSA 7.12, QED 0.44
Compound (SMILES): O=C1CCNC(=O)N1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
InChIKey: UOHTVECYVGDMIO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 432.42, ALogP 2.22, HBA 5, HBD 1, PSA 65.12, QED 0.67
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIKey: LOSOVXONSYGDJN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.47, ALogP 2.84, HBA 6, HBD 1, PSA 70.57, QED 0.58
Compound (SMILES): COc1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O
InChIKey: KYBQSIXBWBXIFN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.43, ALogP 1.84, HBA 7, HBD 1, PSA 79.8, QED 0.61
Compound (SMILES): O=c1[nH]cc(CO)c(=O)n1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
InChIKey: SDHKUGRGWQZRIK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.43, ALogP 1.32, HBA 7, HBD 2, PSA 90.8, QED 0.58
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O
InChIKey: MEPNHSOMXMALDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 456.57, ALogP 2.72, HBA 6, HBD 3, PSA 110.43, QED 0.53
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: JYWLVKREVMTEJA-UXMRNZNESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 672.76, ALogP 2.35, HBA 8, HBD 6, PSA 219.51, QED 0.1
Compound (SMILES): Nc1nc(N)c(N=O)c(=O)[nH]1
InChIKey: HVMRLFSFHWCUCG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 155.12, ALogP -0.67, HBA 6, HBD 3, PSA 127.22, QED 0.46
Compound (SMILES): O=c1cc[nH]c(=O)n1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
InChIKey: UZNAGRGAFAEPBA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 430.4, ALogP 1.83, HBA 6, HBD 1, PSA 70.57, QED 0.68
Compound (SMILES): COc1cc(C(F)(F)F)cc(S(=O)(=O)c2cccc(N)c2C#N)c1
InChIKey: POZPQWWKQDWCKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 39994.47 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.32, ALogP 3, HBA 5, HBD 1, PSA 93.18, QED 0.85
Compound (SMILES): Cc1cn(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c(=O)[nH]c1=O
InChIKey: IMRAKTMELIHZOK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 426.44, ALogP 2, HBA 6, HBD 1, PSA 70.57, QED 0.73
Compound (SMILES): CCCCCCCCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: PYXYFGGRQRQVKE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 414.57, ALogP 5.13, HBA 3, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): CN(C)C(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: XXXITHRFEANWNW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 345.42, ALogP 2.53, HBA 3, HBD 1, PSA 69.72, QED 0.93
Compound (SMILES): CC(C)C[C@H](NC(=O)CN)C(=O)O
InChIKey: DKEXFJVMVGETOO-LURJTMIESA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63424
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing LLC-PK1 cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 188.23, ALogP -0.44, HBA 3, HBD 3, PSA 92.42, QED 0.55
Compound (SMILES): NC(=O)CC[C@H](N)C(=O)O
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2 in rat hippocampal astrocytes at high affinity component 1 assessed as reduction in [3H]-D-serine uptake after 5 mins by beta counting analysis
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 146.15, ALogP -1.34, HBA 3, HBD 3, PSA 106.41, QED 0.46
Compound (SMILES): CCCCCCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: ICWHYWPMIOVVKL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.52, ALogP 4.35, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): Cc1cc(Cl)cc(S(=O)(=O)c2cccc(N)c2C#N)c1
InChIKey: DSKHTBOXJLSDKF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 5000.35 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.77, ALogP 2.94, HBA 4, HBD 1, PSA 83.95, QED 0.86
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2cccc(N)c2C#N)c1
InChIKey: SWGDXLAZBZDUBR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 6998.42 nM (pChEMBL 5.159999847412109)
Descriptors: MW 286.36, ALogP 2.59, HBA 4, HBD 1, PSA 83.95, QED 0.86
Compound (SMILES): N#Cc1c(N)cccc1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: CHUHSBRSLSCCSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 6998.42 nM (pChEMBL 5.159999847412109)
Descriptors: MW 327.19, ALogP 3.28, HBA 4, HBD 1, PSA 83.95, QED 0.86
Compound (SMILES): CCCCCCNC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: WAUNCDQDEMAMGB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.53, ALogP 4.14, HBA 3, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: RKIRUNUDHJGEGW-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 539.7, ALogP 4.45, HBA 6, HBD 5, PSA 132.45, QED 0.18
Compound (SMILES): CCCCCCCCNC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: NCXAJNHFWXKRON-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.59, ALogP 4.92, HBA 3, HBD 2, PSA 78.51, QED 0.53
Compound (SMILES): Cc1cc(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c(=O)[nH]1
InChIKey: QPOJVLKZPPBFKN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 444.43, ALogP 2.14, HBA 6, HBD 1, PSA 70.57, QED 0.66
Compound (SMILES): CC(C)c1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O
InChIKey: MWHOAOCIHTURNQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 472.48, ALogP 2.95, HBA 6, HBD 1, PSA 70.57, QED 0.6
Compound (SMILES): NCC(=O)NCC(=O)O
InChIKey: YMAWOPBAYDPSLA-UHFFFAOYSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 132.12, ALogP -1.85, HBA 3, HBD 3, PSA 92.42, QED 0.42
Compound (SMILES): Nc1ccc(CC2=NCCN2)cc1
InChIKey: NTVVAXXCLZJWPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.23, ALogP 0.81, HBA 3, HBD 2, PSA 50.41, QED 0.65
Compound (SMILES): Cc1c[nH]c(=O)n(CC2(CN3CCN(c4ccccc4OCC(F)(F)F)CC3)CC2)c1=O
InChIKey: ALXPTLNJYZORDB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 452.48, ALogP 2.39, HBA 6, HBD 1, PSA 70.57, QED 0.7
Compound (SMILES): O=c1[nH]cc(C(F)(F)F)c(=O)n1CCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIKey: CZJQYRRCGRRBAS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 480.41, ALogP 2.71, HBA 6, HBD 1, PSA 70.57, QED 0.62
Compound (SMILES): CCCCCCN(C)C(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: QFSCWFIQHIDETA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.56, ALogP 4.48, HBA 3, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): NC(=O)C[C@H](N)C(=O)O
InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 132.12, ALogP -1.73, HBA 3, HBD 3, PSA 106.41, QED 0.42
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NC[C@@H](N)CS)cc2)c1
InChIKey: XJBBINSSZZHBDZ-OAHLLOKOSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.43, ALogP 2.81, HBA 5, HBD 3, PSA 64.35, QED 0.57
Compound (SMILES): CNC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: RWKCTZZBGCWHCD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 331.4, ALogP 2.19, HBA 3, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): CN(C)c1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O
InChIKey: HJESDLDLPTXZBL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 473.47, ALogP 1.9, HBA 7, HBD 1, PSA 73.81, QED 0.59
Compound (SMILES): CCCCCCNC(=O)N(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: BFLYSOCQKSZVHK-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 553.73, ALogP 4.47, HBA 6, HBD 4, PSA 123.66, QED 0.21
Compound (SMILES): CCCCCCCCc1csc(N(C)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)n1
InChIKey: NICNBEWVHFQQFR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 457.67, ALogP 6.61, HBA 5, HBD 1, PSA 62.3, QED 0.31
Compound (SMILES): O=c1[nH]cc(Cl)c(=O)n1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
InChIKey: WFGBZCWEOLNNPQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 464.85, ALogP 2.48, HBA 6, HBD 1, PSA 70.57, QED 0.64
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OMNVYXHOSHNURL-WPRPVWTQSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 236.27, ALogP 0.15, HBA 3, HBD 3, PSA 92.42, QED 0.68
Compound (SMILES): C[C@]1(O)C(=O)N(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)C(=O)N[C@H]1O
InChIKey: CFECXSNWRXZHNR-QFBILLFUSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 478.44, ALogP 0.9, HBA 7, HBD 3, PSA 105.58, QED 0.5