lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: NWHOFFSPGNZICM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 329.4, ALogP 2.66, HBA 5, HBD 0, PSA 58.69, QED 0.85
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCN(c2ccccc2Cl)CC1
InChIKey: WVWDWZAHENFREE-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 363.85, ALogP 3.32, HBA 5, HBD 0, PSA 58.69, QED 0.82
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(I)cc3)CC2)CC1
InChIKey: CPELYVWCRNINCS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 530.49, ALogP 5.86, HBA 2, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): CCCCCCC(c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: PYVYQSFRPHLGSU-ATTQYFOMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 1494 nM (pChEMBL 5.829999923706055)
Descriptors: MW 370.97, ALogP 6.13, HBA 2, HBD 1, PSA 29.26, QED 0.54
Compound (SMILES): CNC(=O)CCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCNC(C)=O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: BQXGGHJIKAMQKJ-HECCNADXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Effective concentration to activate Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1009.29
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN(CCCN)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(N)=O
InChIKey: QVIGVXISBGCZTI-ZZTWKDBPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Effective concentration to activate Tachykinin receptor 2 in rat vas deferens (RVD)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 868.12, ALogP -0.57, HBA 10, HBD 9, PSA 299.32, QED 0.03
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(N)=O
InChIKey: DPVIJCCNTAWHMH-ULWXFTFZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Effective concentration to activate Tachykinin receptor 3 in rat portal vein(RPV).
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 851.09, ALogP 0.24, HBA 9, HBD 8, PSA 273.3, QED 0.04
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(C)cc2)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: KSSXAQBBSDWRDA-VHEBQXMUSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 474.65, ALogP 7.15, HBA 4, HBD 1, PSA 59.06, QED 0.29
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc3ccccc3c2)nc1-c1ccc2ccccc2c1
InChIKey: NCSNHTNJHDHKNP-WUKNDPDISA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 484.65, ALogP 7.48, HBA 4, HBD 1, PSA 59.06, QED 0.26
Compound (SMILES): CCCCCCCCCCc1sc(NS(=O)(=O)/C=C/c2ccccc2Cl)nc1-c1ccccc1
InChIKey: SPJVCIYOGFFIET-QZQOTICOSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.16, ALogP 8.56, HBA 4, HBD 1, PSA 59.06, QED 0.22
Compound (SMILES): CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OZCYEUQSRGBLKF-HJOGWXRNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards Opioid receptor kappa 1 was determined using U69,593 as the radioligand.
Measurement: Ki = 1368 nM (pChEMBL 5.860000133514404)
Descriptors: MW 568.68, ALogP -0.5, HBA 7, HBD 7, PSA 191.75, QED 0.15
Compound (SMILES): CNC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: CCYHHOCDPQOMRI-SDHOMARFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards Opioid receptor kappa 1 was determined using U69,593 as the radioligand.
Measurement: Ki = 1691 nM (pChEMBL 5.769999980926514)
Descriptors: MW 582.7, ALogP -0.16, HBA 7, HBD 6, PSA 182.96, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccc(O)cc2c1)[C@H](O)C(=O)NO
InChIKey: GXDQZYLNUJTFNI-HKBOAZHASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease (MMP-1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.48, ALogP 0.78, HBA 6, HBD 6, PSA 161.98, QED 0.21
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc2ccccc2o1)[C@H](O)C(=O)NO
InChIKey: KZLOGGIKLPWTCN-HBFSDRIKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease (MMP-1)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 439.47, ALogP 0.93, HBA 6, HBD 5, PSA 140.9, QED 0.25
Compound (SMILES): CCCC(c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: HJBNEXUPHCOXDH-NRRUETGQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 6015 nM (pChEMBL 5.21999979019165)
Descriptors: MW 328.89, ALogP 4.96, HBA 2, HBD 1, PSA 29.26, QED 0.81
Compound (SMILES): CCCN1CCC=C(c2csc(NC)n2)C1
InChIKey: PYYWPVKGPXCJDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]N-propylnorapomorphine binding to Dopamine receptor D2 of rat striatal membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 237.37, ALogP 2.68, HBA 4, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(C(F)(F)F)cc2)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: VMOVWQJCIXPFMW-ISLYRVAYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 528.62, ALogP 7.86, HBA 4, HBD 1, PSA 59.06, QED 0.25
Compound (SMILES): CCc1c(O)nc(SCC(=O)c2ccc(F)cc2)nc1Cc1cccc2ccccc12
InChIKey: CVFAKKRGDBITIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against SO561945 (HIV 1 mutant RT) viral infection of MT-4 cells
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 432.52, ALogP 5.6, HBA 5, HBD 1, PSA 63.08, QED 0.23
Compound (SMILES): N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: CMTHWWKNGGNXPC-FCHUYYIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 3452 nM (pChEMBL 5.460000038146973)
Descriptors: MW 431.79, ALogP 6.51, HBA 2, HBD 1, PSA 29.26, QED 0.5
Compound (SMILES): N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: VISGIBRPWASVGY-FCHUYYIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 2176 nM (pChEMBL 5.659999847412109)
Descriptors: MW 398.88, ALogP 5.48, HBA 2, HBD 1, PSA 29.26, QED 0.62
Compound (SMILES): COc1cccc2[nH]cc(CC/N=C(/N)NC(=O)c3ccc(C)cc3)c12
InChIKey: XEAYYEPMPLLWAA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 350.42, ALogP 2.77, HBA 3, HBD 3, PSA 92.5, QED 0.49
Compound (SMILES): O=C(CN(NC1CCN(Cc2ccccc2)CC1)NC1CCN(Cc2ccccc2)CC1)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1c1ccccc1
InChIKey: SQRIUKXVALYAKA-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 821.96, ALogP 7.75, HBA 7, HBD 2, PSA 57.33, QED 0.11
Compound (SMILES): CCCC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: HJBNEXUPHCOXDH-YPJRHXLCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 328.89, ALogP 4.96, HBA 2, HBD 1, PSA 29.26, QED 0.81
Compound (SMILES): OCC1NC(CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CLVUFWXGNIFGNC-YGDHRDKVSA-N
Target: Neutral alpha-glucosidase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TET4
Assay: Inhibitory activity against alpha-galactosidase from coffee bean.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): CCc1c(O)nc(SCC(=O)c2ccc(C)cc2)nc1Cc1cccc2ccccc12
InChIKey: DIYGRRIDXGQXBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against SO561945 (HIV 1 mutant RT) viral infection of MT-4 cells
Measurement: IC50 >= 5620 nM (pChEMBL 5.25)
Descriptors: MW 428.56, ALogP 5.77, HBA 5, HBD 1, PSA 63.08, QED 0.23
Compound (SMILES): N=C(NCCCCc1ccccc1)NC(=O)c1cccs1
InChIKey: UAHRZSFLMXMQQA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 301.42, ALogP 3.03, HBA 3, HBD 3, PSA 64.98, QED 0.44
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(C#N)cc1
InChIKey: MXKYFPVNDOVSAQ-CONSDPRKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tachykinin receptor 1 agonistic activity as inhibition of contractions evoked by 4 nM [Sar9,Met(O2)11]-SP in guinea pig ileum
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 559.67, ALogP 5.09, HBA 4, HBD 2, PSA 105.54, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(C#N)c1
InChIKey: GANKFCOOGASGPI-CONSDPRKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tachykinin receptor 1 agonistic activity as inhibition of contractions evoked by 4 nM [Sar9,Met(O2)11]-SP in guinea pig ileum
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 559.67, ALogP 5.09, HBA 4, HBD 2, PSA 105.54, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1C#N
InChIKey: VOZZRRBZOWESIH-CONSDPRKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tachykinin receptor 1 agonistic activity as inhibition of contractions evoked by 4 nM [Sar9,Met(O2)11]-SP in guinea pig ileum
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 559.67, ALogP 5.09, HBA 4, HBD 2, PSA 105.54, QED 0.31
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccccc1
InChIKey: AEJOEPSMZCEYJN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for human Mu opioid receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 391.34, ALogP 4.83, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O
InChIKey: XHPRSCKHNNCQRZ-IXDOHACOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease (MMP-1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.46, ALogP 0.88, HBA 5, HBD 5, PSA 141.75, QED 0.35
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)C1C2
InChIKey: SSPWSCFMVXPMNL-RQZCQDPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 402.32, ALogP 5.09, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIKey: XRUMZMCHUHDEQQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 488.59, ALogP 6.15, HBA 3, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(Cl)cc3)CC2)CC1
InChIKey: CHLLENYTSNHZGS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 439.04, ALogP 5.91, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCNCC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: MNUMOFSSNQUTGL-DEOSSOPVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.47, ALogP 3.98, HBA 4, HBD 2, PSA 64.68, QED 0.65
Compound (SMILES): C/N=C(\NCCCCc1ccccc1)NC(=O)c1ccc(C)cc1
InChIKey: PGAXJFFFHDNFEC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.44, ALogP 3.32, HBA 2, HBD 2, PSA 53.49, QED 0.49
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: XWXXVHYNTNIDBW-FGTMMUONSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease (MMP-1)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.49, ALogP 1.14, HBA 5, HBD 5, PSA 127.76, QED 0.34
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(C(F)(F)F)cc3)CC2)CC1
InChIKey: GZYLUVFSBIJQAU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 472.6, ALogP 6.27, HBA 2, HBD 0, PSA 23.55, QED 0.52
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCCCCC1
InChIKey: QBEOUWADPJEABY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 266.34, ALogP 2.72, HBA 4, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCCCCCC1
InChIKey: IJDMRUHIMWEFHU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 280.37, ALogP 3.11, HBA 4, HBD 0, PSA 55.45, QED 0.79
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCCCC1C
InChIKey: CTBVDSCFQQJTBU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 266.34, ALogP 2.72, HBA 4, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC[C@@H](C)C1
InChIKey: XWESKOHENXWEAX-SNVBAGLBSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 266.34, ALogP 2.57, HBA 4, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): COc1ccc(CC2CCN(C3(C)CCN(C(=O)c4c(C)cccc4C)CC3)CC2)cc1
InChIKey: LKDCAIVJHAMVHC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 434.62, ALogP 5.26, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): CC(C)C[C@H]1C(=O)NCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: REJPFBIOPFMJLO-HJOGWXRNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards Opioid receptor kappa 1 was determined using U69,593 as the radioligand.
Measurement: Ki = 2892 nM (pChEMBL 5.539999961853027)
Descriptors: MW 566.66, ALogP -0.45, HBA 7, HBD 6, PSA 182.96, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)NC(=N)NCCc2cccs2)cc1
InChIKey: QBQQLAJXKVUTGB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 287.39, ALogP 2.55, HBA 3, HBD 3, PSA 64.98, QED 0.6
Compound (SMILES): CCCCCC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: JQEVLYWMVMKITJ-QIFDKBNDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 2148 nM (pChEMBL 5.670000076293945)
Descriptors: MW 356.94, ALogP 5.74, HBA 2, HBD 1, PSA 29.26, QED 0.61
Compound (SMILES): CN1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)C(c2ccccc2)C1
InChIKey: IAPWULQKEDSAGP-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.57, ALogP 2.76, HBA 4, HBD 1, PSA 38.82, QED 0.8
Compound (SMILES): CCCN(c1nc(-c2ccc(Cl)cc2Cl)n(C)n1)C(C1CC1)C1CC1
InChIKey: OHAPFIXJEPEEFO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity for human Corticotropin releasing factor receptor 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.34, ALogP 5.19, HBA 4, HBD 0, PSA 33.95, QED 0.66
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(-c3ccccc3)cc2)nc1-c1ccc(Cl)cc1
InChIKey: NHRSCEHQIGPJDS-ISLYRVAYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 495.07, ALogP 7.5, HBA 4, HBD 1, PSA 59.06, QED 0.28
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(C)cc2)nc1-c1ccc(Cl)cc1
InChIKey: PYNXKEWZLPXUBE-BUHFOSPRSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 433, ALogP 6.14, HBA 4, HBD 1, PSA 59.06, QED 0.49
Compound (SMILES): CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21
InChIKey: GWWLWDURRGNSRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG 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 291.44, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCN(c2ncccn2)CC1
InChIKey: KNABRPZFQMNHQG-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 331.38, ALogP 1.45, HBA 7, HBD 0, PSA 84.47, QED 0.83
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCOCC1
InChIKey: MJPJIPUOEWMXBJ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 254.29, ALogP 1.17, HBA 5, HBD 0, PSA 64.68, QED 0.75
Compound (SMILES): CCCCCNC1=NCCN1OCCc1ccccc1
InChIKey: HTQPLURMTSSFPB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Inhibitory activity against N-methyl-D-aspartate glutamate receptor 2B in rat
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 275.4, ALogP 2.61, HBA 4, HBD 1, PSA 36.86, QED 0.74
Compound (SMILES): NCC#Cc1ccccc1
InChIKey: DEHHYUARFKIUDI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 1, HBA 1, HBD 1, PSA 26.02, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: HMHYXLVEFVGOPM-QKUYTOGTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3, MePhe7 from human NK3R expressed in CHO cell membranes by scintillation counting
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 841.99, ALogP -0.02, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCNC(=O)CCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: WGEKOVQGZROQRH-ISWDJSIVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Effective concentration to activate Tachykinin receptor 2 in rat vas deferens (RVD)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 951.16, ALogP -1.91, HBA 11, HBD 10, PSA 331.5, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCCCCNC(=O)CCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: WVQGRIDUVVDDMZ-IMEMCKAMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Effective concentration to activate Tachykinin receptor 2 in rat vas deferens (RVD)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 964.25, ALogP 0.92, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): CCCN(CCC)c1nc(-c2ccc(Cl)cc2Cl)n(C)n1
InChIKey: MIQBGUSHWSEBIW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 327.26, ALogP 4.42, HBA 4, HBD 0, PSA 33.95, QED 0.79
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(Br)cc3)CC2)CC1
InChIKey: ZVCMZXYHBQKEGX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 1323 nM (pChEMBL 5.880000114440918)
Descriptors: MW 483.49, ALogP 6.02, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): CCc1c(O)nc(SCC(=O)c2ccc(Cl)cc2)nc1Cc1cccc2ccccc12
InChIKey: DACBUCXALSQBCF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against SO561945 (HIV 1 mutant RT) viral infection of MT-4 cells
Measurement: IC50 > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 448.98, ALogP 6.12, HBA 5, HBD 1, PSA 63.08, QED 0.21
Compound (SMILES): COc1cccc(N2CCN(C(=O)n3oc(=O)c(C(C)C)c3C)CC2)c1
InChIKey: LTAYABRJJNJIQM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 359.43, ALogP 2.67, HBA 6, HBD 0, PSA 67.92, QED 0.84
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCSCC1
InChIKey: NYZIQADSGMWFHP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 270.35, ALogP 1.89, HBA 5, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): N=C(NCCCCc1ccccc1)NC(=O)c1cccc2ccccc12
InChIKey: ASCNNIHLNNCTAT-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 345.45, ALogP 4.12, HBA 2, HBD 3, PSA 64.98, QED 0.36
Compound (SMILES): CCCCOc1ccc(C(=O)NC(=N)NCCCCc2ccccc2)cc1
InChIKey: GRLGZDKCJLINRL-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 367.49, ALogP 4.14, HBA 3, HBD 3, PSA 74.21, QED 0.34
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO
InChIKey: QIEPHWUEHNPMJF-HKBOAZHASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease (MMP-1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.48, ALogP 1.08, HBA 5, HBD 5, PSA 141.75, QED 0.25
Compound (SMILES): Cc1ccc(CC2CCN(C3(C)CCN(C(=O)c4c(C)cccc4C)CC3)CC2)cc1
InChIKey: KXMNHKYDYLLZNM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.63, ALogP 5.56, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CCCCCCC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: PYVYQSFRPHLGSU-KXNJDZORSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 1591 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.97, ALogP 6.13, HBA 2, HBD 1, PSA 29.26, QED 0.54
Compound (SMILES): CCCCCC(c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: JQEVLYWMVMKITJ-JTGIGXABSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 1939 nM (pChEMBL 5.710000038146973)
Descriptors: MW 356.94, ALogP 5.74, HBA 2, HBD 1, PSA 29.26, QED 0.61
Compound (SMILES): N=C(NCCCCc1ccccc1)NC(=O)c1ccco1
InChIKey: OQXAFBFLDYTRFF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 285.35, ALogP 2.56, HBA 3, HBD 3, PSA 78.12, QED 0.43
Compound (SMILES): COc1cc(C(=O)NC(=N)NCCCCc2ccccc2)cc(OC)c1OC
InChIKey: HIIDJDRWZXTWHJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 385.46, ALogP 2.99, HBA 5, HBD 3, PSA 92.67, QED 0.35
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCCCCNC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: WWIIPPGDXFNDIN-AKHKZFQHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Effective concentration to activate Tachykinin receptor 2 in rat vas deferens (RVD)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 950.22, ALogP 0.53, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNC(=O)CCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: NCFCVGUQIMTNNB-XLIVJYPCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Effective concentration to activate Tachykinin receptor 2 in rat vas deferens (RVD)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 922.17, ALogP -0.25, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): CCc1sc(NS(=O)(=O)/C=C/c2ccc3ccccc3c2)nc1-c1ccccc1
InChIKey: SSIDUVXUKRWKSN-CCEZHUSRSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 420.56, ALogP 5.94, HBA 4, HBD 1, PSA 59.06, QED 0.42
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(F)c1
InChIKey: VPHQIMPPLLEIBS-KYJUHHDHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tachykinin receptor 1 agonistic activity as inhibition of contractions evoked by 4 nM [Sar9,Met(O2)11]-SP in guinea pig ileum
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 552.65, ALogP 5.36, HBA 3, HBD 2, PSA 81.75, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccnc1
InChIKey: PZHALDXTORCWTC-VMPREFPWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tachykinin receptor 1 agonistic activity as inhibition of contractions evoked by 4 nM [Sar9,Met(O2)11]-SP in guinea pig ileum
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 535.65, ALogP 4.62, HBA 4, HBD 2, PSA 94.64, QED 0.34
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1cnc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O
InChIKey: IJCQDLHWIZVIEL-VNQPRFMTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease (MMP-1)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.45, ALogP 0.28, HBA 6, HBD 5, PSA 154.64, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIKey: IZXUUZALWPDAHH-FOCLMDBBSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 463.54, ALogP 5.8, HBA 6, HBD 1, PSA 102.2, QED 0.28
Compound (SMILES): CCc1sc(NS(=O)(=O)/C=C/c2ccc(S(C)(=O)=O)cc2)nc1-c1ccccc1
InChIKey: VYOSNJGEQJEGOS-BUHFOSPRSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.59, ALogP 4.19, HBA 6, HBD 1, PSA 93.2, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CC1=O)C(N)=O
InChIKey: ISLCYSSGWCRYTB-HJOGWXRNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards Opioid receptor kappa 1 was determined using U69,593 as the radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 566.66, ALogP -0.37, HBA 7, HBD 5, PSA 188.16, QED 0.22
Compound (SMILES): N#Cc1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIKey: ZWHYSDIHLNCMHG-FOCLMDBBSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 443.55, ALogP 5.76, HBA 5, HBD 1, PSA 82.85, QED 0.41
Compound (SMILES): CCCCc1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIKey: NAOVXPYJAFBIBC-FMQUCBEESA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 474.65, ALogP 7.23, HBA 4, HBD 1, PSA 59.06, QED 0.28
Compound (SMILES): CC(C)C[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OLCYMKSEROAQAM-HJOGWXRNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards Opioid receptor kappa 1 was determined using U69,593 as the radioligand.
Measurement: Ki = 2226 nM (pChEMBL 5.650000095367432)
Descriptors: MW 568.68, ALogP -0.42, HBA 7, HBD 6, PSA 196.95, QED 0.17
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc2ccc(F)cc2c1)[C@H](O)C(=O)NO)C(N)=O
InChIKey: LZBZUJWYYDTNDA-IXDOHACOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease (MMP-1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.45, ALogP 1.02, HBA 5, HBD 5, PSA 141.75, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@](C)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: DMZUPOFDIRSBAO-ABFXELCISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 558.72, ALogP 4.9, HBA 5, HBD 4, PSA 107.89, QED 0.28
Compound (SMILES): CCc1sc(NS(=O)(=O)/C=C/c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1
InChIKey: AGRCNVHPMXKQRD-OUKQBFOZSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 415.5, ALogP 4.69, HBA 6, HBD 1, PSA 102.2, QED 0.45
Compound (SMILES): O=S(=O)(/C=C/c1ccc(-c2ccccc2)cc1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: OENXQRNTTYKFMY-QZQOTICOSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 494.64, ALogP 7.56, HBA 4, HBD 1, PSA 59.06, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO
InChIKey: SXOXCZACGQUJNW-FSSWDIPSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease (MMP-1)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.51, ALogP 1.34, HBA 5, HBD 5, PSA 127.76, QED 0.25
Compound (SMILES): COC(=O)c1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIKey: HFFMZEZZMZXCMC-WUKNDPDISA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.58, ALogP 5.68, HBA 6, HBD 1, PSA 85.36, QED 0.35
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccccc2Cl)nc1-c1ccc(Cl)cc1
InChIKey: GODAADHOVFGQSP-OUKQBFOZSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 453.42, ALogP 6.48, HBA 4, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccccc2Cl)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: YHFHCHRNEQQBCG-ISLYRVAYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 495.07, ALogP 7.5, HBA 4, HBD 1, PSA 59.06, QED 0.28
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(F)c(F)c2)nc1-c1ccc(Cl)cc1
InChIKey: YMTGCYFDOUHFBJ-ZHACJKMWSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.95, ALogP 6.11, HBA 4, HBD 1, PSA 59.06, QED 0.47
Compound (SMILES): C[N+]1(C)CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)C1C2.[I-]
InChIKey: PUEDZOLPBZTYDQ-UNUAAEKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of radioligand [3H]DAMGO binding to rat brain mu receptor
Measurement: Ki > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 348.47, ALogP 3.93, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2CN1
InChIKey: ZLVXBBHTMQJRSX-NHJHCIEMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 465.64, ALogP 3.55, HBA 5, HBD 4, PSA 84.83, QED 0.52
Compound (SMILES): CN1CCN(CCCNc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)CC1
InChIKey: QHXLYXAXXJZXCK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 460.41, ALogP 3.96, HBA 6, HBD 1, PSA 53.4, QED 0.56
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)cc1
InChIKey: CUYDHVPGXKUUEZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 511.45, ALogP 6.37, HBA 6, HBD 1, PSA 59.39, QED 0.28
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity of compound to human peroxisome proliferator-activated receptor alpha was determined by competitive binding assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CCN(CC)CCCCNc1cc2c(cn1)cc(-c1c(Cl)cccc1Cl)c(=O)n2C
InChIKey: PMCRAXHPRPRFAQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 447.41, ALogP 5.44, HBA 5, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): Nc1nc(N)c2c(CNCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: KJKYBYBHOJCFEZ-ZDUSSCGKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory concentration against recombinant human TS (Thymidylate synthase).
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 442.43, ALogP 0.72, HBA 9, HBD 6, PSA 206.69, QED 0.26
Compound (SMILES): CN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: WXINNGCGSCFUCR-ZDUSSCGKSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.43, ALogP 1.07, HBA 9, HBD 5, PSA 197.9, QED 0.32
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: ACXZKUHGYNILFP-LBPRGKRZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR at 30 degC under pH 7.4 by spectrophotometry
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 428.41, ALogP 1.05, HBA 9, HBD 6, PSA 206.69, QED 0.28
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)c(F)c3)ccc21
InChIKey: TUTOEKVFOVDKCV-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for retinoic acid receptor RAR gamma
Measurement: Kd = 990 nM (pChEMBL 6)
Descriptors: MW 369.44, ALogP 5.13, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Cl
InChIKey: PNAWUIKCVQSLFG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.87, ALogP 5.62, HBA 3, HBD 3, PSA 86.63, QED 0.58
Compound (SMILES): CNc1cc2c(cn1)cc(-c1c(Cl)cccc1Cl)c(=O)n2C
InChIKey: MWTPPQWWCAVXIS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 334.21, ALogP 3.95, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CN(C)c1cc2c(cn1)cc(-c1c(Cl)cccc1Cl)c(=O)n2C
InChIKey: KSMUUGYCEOHFHH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.23, ALogP 3.97, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccccc3)cc21
InChIKey: GDAUEONAUDPBQF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 396.28, ALogP 5.65, HBA 4, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCCN3CCOCC3)cc21
InChIKey: XWMCANBQNZDUCO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 461.39, ALogP 4.43, HBA 6, HBD 1, PSA 59.39, QED 0.53
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3cc(F)c(C(=O)O)c(F)c3)c(O)cc21
InChIKey: BCKLKOYFMACAMZ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for retinoic acid receptor RAR gamma
Measurement: Kd = 5600 nM (pChEMBL 5.25)
Descriptors: MW 403.43, ALogP 4.97, HBA 3, HBD 3, PSA 86.63, QED 0.68
Compound (SMILES): CO[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
InChIKey: IGSNSHHFXGJMKP-VXGBXAGGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for Opioid receptor delta 1 was determined
Measurement: Ki = 5216 nM (pChEMBL 5.28000020980835)
Descriptors: MW 221.3, ALogP 1.57, HBA 3, HBD 2, PSA 55.48, QED 0.76
Compound (SMILES): CCN(CC)CCNc1cc2c(cn1)cc(-c1c(Cl)cccc1Cl)c(=O)n2C
InChIKey: ABAWTOZNWVBCHD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 419.36, ALogP 4.66, HBA 5, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: GFLFMVSYYFLPFQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory potency against CD45 Phosphatase
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 604.61, ALogP 2.51, HBA 10, HBD 5, PSA 207.02, QED 0.11
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c1)C(=O)O
InChIKey: VRHOBXXCNBZJRX-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation activity on human T279M-mutant Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 451.49, ALogP 5.21, HBA 4, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): N=C(N)NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1
InChIKey: ZBXXIEYBGSMVKQ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 493.55, ALogP 3.65, HBA 7, HBD 5, PSA 176.13, QED 0.06
Compound (SMILES): O=C(O)CNC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: JYKTYQLAXRWNPF-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V2 receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 599.69, ALogP 6.11, HBA 4, HBD 3, PSA 115.81, QED 0.24
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCN3CCOCC3)cc21
InChIKey: CYFCBAYGOYPBEA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 447.37, ALogP 4.04, HBA 6, HBD 1, PSA 59.39, QED 0.58