lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCCOCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: SPARNWYFZQKTHR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat brain by [3H]-citalopram displacement.
Measurement: Ki = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 417.5, ALogP 4.08, HBA 4, HBD 1, PSA 41.93, QED 0.62
Compound (SMILES): CCCSC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: KXZQVMAYYXKOIF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 351.52, ALogP 6.5, HBA 3, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2nc(N)ncc2CC3(O)C1C5
InChIKey: KTEOARIYVZXCNX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human opioid Delta receptor transfected into Chinese hamster ovary (CHO) cells using [3H]Cl-DPDPE as radioligand.
Measurement: Ki = 18.99 nM (pChEMBL 7.71999979019165)
Descriptors: MW 352.39, ALogP 0.68, HBA 7, HBD 3, PSA 104.73, QED 0.64
Compound (SMILES): O=C(NCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1cccnc1
InChIKey: AHIVDMYTJFPCST-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat brain by [3H]-citalopram displacement.
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 477.56, ALogP 4.89, HBA 4, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1
InChIKey: WWGONUOHFVVGEW-HZYWKQLSSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of [3H]GGPP incorporation into recombinant human Ha-RasCVLL by Geranylgeranyl transferase from bovine brain
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 688.85, ALogP 4.89, HBA 9, HBD 3, PSA 159.7, QED 0.09
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2n[nH]cc2CC3(O)C1C5
InChIKey: VGCJASRZUDMBDW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human opioid Delta receptor transfected into Chinese hamster ovary (CHO) cells using [3H]Cl-DPDPE as radioligand.
Measurement: Ki = 12.23 nM (pChEMBL 7.909999847412109)
Descriptors: MW 325.37, ALogP 1.03, HBA 5, HBD 3, PSA 81.61, QED 0.67
Compound (SMILES): O=C(O)c1cccc2ccccc12
InChIKey: LNETULKMXZVUST-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 172.18, ALogP 2.54, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: CYZMUIMLRBJSRO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 426.88, ALogP 2.47, HBA 6, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1
InChIKey: ZBRHTUMWSDPCMI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 410.42, ALogP 1.95, HBA 6, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCS(=O)(=O)CC1
InChIKey: DUZIIVUARYJPTE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 458.49, ALogP 1.35, HBA 7, HBD 3, PSA 138.87, QED 0.44
Compound (SMILES): c1ccc2sc(-c3ccncc3)nc2c1
InChIKey: PDSIQRUYAXGTJG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 212.28, ALogP 3.36, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCNCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: AKCFGSWTIGIRNF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat brain by [3H]-citalopram displacement.
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.58, ALogP 5.86, HBA 3, HBD 1, PSA 24.5, QED 0.4
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCOCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: PVLOMLBAVRLZPH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat brain by [3H]-citalopram displacement.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 463.57, ALogP 6.28, HBA 3, HBD 0, PSA 21.7, QED 0.35
Compound (SMILES): CCCCN(CCCC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: VLHIKSVDLITNMK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 419.4, ALogP 6.66, HBA 4, HBD 0, PSA 33.95, QED 0.41
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccc([N+](=O)[O-])cc1)C(=O)NO
InChIKey: QNRNMUGSFSXRKO-FSSWDIPSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 516.62, ALogP 2.94, HBA 7, HBD 4, PSA 150.67, QED 0.14
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCSCC1
InChIKey: JSYMSOFUKLCCMS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 426.49, ALogP 2.67, HBA 6, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1O
InChIKey: MQLACMBJVPINKE-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.37, ALogP 4.53, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): COC(=O)CC1CC2CC1CN2CCOc1ccc(Cc2ccccc2)cc1
InChIKey: TVCGRKCLHRKUMS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of leukotriene A4 hydrolase in human recombinant assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 379.5, ALogP 3.93, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): c1ccc(Cc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: SZHPDVDDEHOKPJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 295.43, ALogP 4.14, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1cccc(Oc3ccccc3)c1)CC2
InChIKey: SKVXOYIMICHFPV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 413.52, ALogP 4.41, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccc3nsnc3c1)CC2
InChIKey: QHTFQZNDPJWDIE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opiate receptor
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 379.49, ALogP 2.62, HBA 6, HBD 1, PSA 61.36, QED 0.76
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccc3c(c1)OCO3)CC2
InChIKey: HWOUIMXZGKRMNK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 365.43, ALogP 2.34, HBA 5, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)CCOCC1
InChIKey: FWJQSGAFJBBJTH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.42, ALogP 1.83, HBA 5, HBD 3, PSA 104.73, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(C(=O)O)cc1
InChIKey: QCXJEYYXVJIFCE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 179.17, ALogP 1.34, HBA 2, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(CNC(=O)CC3c4ccccc4N=C(N4CCCCC4)N3c3ccccc3)cc2)cc1
InChIKey: TWRWYNXGPAASHN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type [Ca2+] channel (alpha1G) expressed in HEK293 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 607.78, ALogP 6.54, HBA 6, HBD 2, PSA 94.11, QED 0.24
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-ZULDAHANSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(OC)cc1
InChIKey: FWWJGHORTZMPHN-QTSVPKBSSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of [3H]GGPP incorporation into recombinant human Ha-RasCVLL by Geranylgeranyl transferase from bovine brain
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 673.88, ALogP 4.99, HBA 8, HBD 3, PSA 125.79, QED 0.13
Compound (SMILES): O=C(OC1CCc2ccccc21)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: SCVQVEVLACTYJB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 391.47, ALogP 3.24, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): O=C(OCc1cccc(Oc2ccccc2)c1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: GXLMYIVPJMIMFS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 4.54, HBA 5, HBD 1, PSA 71.11, QED 0.61
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1C(=O)OC)C(=O)NO
InChIKey: WBTHKLMTSOWADI-FSSWDIPSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 529.66, ALogP 2.82, HBA 7, HBD 4, PSA 133.83, QED 0.14
Compound (SMILES): CNC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cc4c(cc3Cl)OCO4)CC2)C1=O
InChIKey: YNPHJHPQIGUKLL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 470.96, ALogP 2.46, HBA 6, HBD 1, PSA 74.35, QED 0.72
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Sc3ccc(F)cc3)cc2)CCOCC1
InChIKey: ZXNZAWRNXJJQCL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 426.49, ALogP 2.31, HBA 6, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): CCN(CC)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)Cc1ccccc1OC
InChIKey: AMJJPIQMPUVCBS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic activity against M3 muscarinic receptor in guinea pig left ileum derived by plotting log(DR - 1) vs log[antagonist]
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 543.71, ALogP 5.73, HBA 6, HBD 1, PSA 78.01, QED 0.26
Compound (SMILES): CCN(CC)CCCCCCNCc1ccccc1OC
InChIKey: AXSOMFXKFCABHS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic activity against M3 muscarinic receptor in guinea pig left ileum derived by plotting log(DR - 1) vs log[antagonist]; inactive up to a concentration of 10
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 292.47, ALogP 3.69, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)O)cc4)OCCO3)ccc21
InChIKey: ZZUKALQMHNSWTK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Effective concentrations against Retinoic acid receptor RXR-beta
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 380.48, ALogP 4.98, HBA 3, HBD 1, PSA 55.76, QED 0.82
Compound (SMILES): O=C(O)CN1CN(c2ccccc2)C2(CCN(C(=O)OCc3cc4c(cc3Cl)OCO4)CC2)C1=O
InChIKey: WBXZCUHXTQVAEZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.92, ALogP 2.93, HBA 7, HBD 1, PSA 108.85, QED 0.67
Compound (SMILES): C=C(COc1nc(N)nc2nc[nH]c12)c1ccccc1
InChIKey: AMVHOPCPUFSVFC-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: concentration required to reduce AGT activity to 50% of control rate in intact HT-29 human colorectal carcinoma cells.
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 267.29, ALogP 2.03, HBA 5, HBD 2, PSA 89.71, QED 0.75
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3cc(F)ccn3)cc2)CCOCC1
InChIKey: AWPPALPLPMDYKF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 411.41, ALogP 1.35, HBA 7, HBD 3, PSA 126.85, QED 0.48
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccncc3)cc2)CCOCC1
InChIKey: GPKHOALPIBZPBS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 393.42, ALogP 1.21, HBA 7, HBD 3, PSA 126.85, QED 0.5
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1.O=C(O)/C=C/C(=O)O
InChIKey: JSJLJATXQGZYCY-WLHGVMLRSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 459.45, ALogP 6.78, HBA 4, HBD 0, PSA 25.36, QED 0.23
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCCCC1
InChIKey: CMENTMLKKMZGPM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 408.45, ALogP 3.1, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): C/C=C(\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: ADPKGIMONMWKST-KPSZGOFPSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Effective concentrations against Retinoic acid receptor RXR-beta
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.49, ALogP 6.19, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCOCC1
InChIKey: FTIYYJYCHWIXRZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 392.43, ALogP 1.81, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)NO
InChIKey: IKHHMFGDTKUXMZ-SRVKXCTJSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Kinetic constant Apparent binding constant (Ki`) for the inhibition of papain conducted in 0.1 M phosphate, pH 6.8, at 30 degree C
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 329.4, ALogP -0.05, HBA 5, HBD 4, PSA 120.06, QED 0.27
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CN(CC(=O)O)C(=O)CCC(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: IBNZASFOCZSANB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane
Measurement: Ki = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 643.65, ALogP -0.24, HBA 11, HBD 5, PSA 235.02, QED 0.11
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CNCC(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: DLIFOYBZSVXZFZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 543.58, ALogP -0.34, HBA 10, HBD 5, PSA 189.44, QED 0.16
Compound (SMILES): CCCCn1c(=O)c2nc[nH]c2n(Cc2ccccc2)c1=O
InChIKey: MKXAPFXXDKBXAK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 298.35, ALogP 1.73, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: VQFBXSRZSUJGOF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): CN(C)CCCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: ZQMYUXBUDXDYTQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat brain by [3H]-citalopram displacement.
Measurement: Ki = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.57, ALogP 5.41, HBA 3, HBD 0, PSA 15.71, QED 0.5
Compound (SMILES): CCN(CCOC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: YFMXMTCCQRITRO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of Corticotropin releasing factor receptor 1-stimulated cAMP production
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.32, ALogP 4.72, HBA 5, HBD 0, PSA 43.18, QED 0.61
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(N)=O
InChIKey: JFOMYJFQUPYYBA-SRVKXCTJSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Kinetic constant Apparent binding constant (Ki`) for the inhibition of papain conducted in 0.1 M phosphate, pH 6.8, at 30 degree C
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 313.4, ALogP -0.07, HBA 4, HBD 3, PSA 113.82, QED 0.52
Compound (SMILES): CC(C)=C(/C=C/C(C)=C/C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: HRGDLLOOEVWNOE-XVVAVEOZSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Effective concentrations against Retinoic acid receptor RXR-beta
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 352.52, ALogP 6.42, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): C=C(c1ccc(C(=O)O)s1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: RXVCVOBCGBBMCP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Effective concentrations against Retinoic acid receptor RXR-beta
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 354.52, ALogP 6.17, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)O
InChIKey: HSXNVULMYZGNGF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Binding affinity to human C-terminal his6-tagged/N-terminal T7 gene leader sequence-tagged LTA4H at 35 degC by ITC method
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 327.42, ALogP 3.45, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(OCc3cccc(F)c3)cc2)CCOCC1
InChIKey: FWHAUZNOWRAZOA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 424.45, ALogP 1.74, HBA 6, HBD 3, PSA 113.96, QED 0.46
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(OCc3ccccc3F)cc2)CCOCC1
InChIKey: SVDCGRYSXBTBBO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 424.45, ALogP 1.74, HBA 6, HBD 3, PSA 113.96, QED 0.46
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(OCc3ccccc3)cc2)CCOCC1
InChIKey: QWBFNTUMBVGNBO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 406.46, ALogP 1.6, HBA 6, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)NC(=O)CCC(=O)O
InChIKey: MLJPZDPDIBXWNY-PQQAQFJWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro displacement of [125I]BH-CCK-8 from cDNA of human Cholecystokinin type B receptor expressed in CHO-K1 cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 742.92, ALogP 5.79, HBA 6, HBD 7, PSA 190.75, QED 0.09
Compound (SMILES): C/C=C(/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: ADPKGIMONMWKST-SWNXQHNESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 348.49, ALogP 6.19, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): CCCN(CCOC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: IDMWYSAMRPSJBP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of Corticotropin releasing factor receptor 1-stimulated cAMP production
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 407.35, ALogP 5.11, HBA 5, HBD 0, PSA 43.18, QED 0.55
Compound (SMILES): Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)s1)C(C)(C)CCC2(C)C
InChIKey: OHXNOKHFSUNDSU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Effective concentrations against Retinoic acid receptor RXR-beta
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.49, ALogP 5.33, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): O=C(OCc1cc2c(cc1[N+](=O)[O-])OCO2)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: IYMOEEOAMDVNPW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.44, ALogP 2.39, HBA 8, HBD 1, PSA 123.48, QED 0.55
Compound (SMILES): CC(C)=C(/C=C/C(C)=C/C(=O)O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: KFJQUPNADUACOF-QDNZWQKDSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Effective concentrations against Retinoic acid receptor RXR-beta
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.55, ALogP 6.72, HBA 1, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@@H](CNC(=O)CCC(=O)O)NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: DILLUBXISCIMIT-BUNKCQSQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro displacement of [125I]BH-CCK-8 from cDNA of human Cholecystokinin type B receptor expressed in CHO-K1 cells
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 742.92, ALogP 5.79, HBA 6, HBD 7, PSA 190.75, QED 0.09
Compound (SMILES): CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: MFRBWXHTGUQKIS-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 overexpressed in CHO-K1 cells assessed as accumulation of inositol monophosphate measured after 90 mins by HTRF assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 418.54, ALogP 5.69, HBA 3, HBD 1, PSA 69.97, QED 0.63
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: GJBPPMVTBDRYFK-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 overexpressed in CHO-K1 cells assessed as accumulation of inositol monophosphate measured after 90 mins by HTRF assay
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 404.51, ALogP 5.3, HBA 3, HBD 1, PSA 69.97, QED 0.68
Compound (SMILES): COc1ccc(CN2CCC(n3c(O)nc4ccccc43)CC2)c(Cl)c1
InChIKey: NLFJWBFDRSJFQD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 371.87, ALogP 4.24, HBA 5, HBD 1, PSA 50.52, QED 0.74
Compound (SMILES): CC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)OCCO1)=C\C(=O)O
InChIKey: HAFGXEJYVGRDJJ-YWRSBGDESA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Effective concentrations against Retinoid X receptor RXR beta
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 384.52, ALogP 5.13, HBA 3, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): Nc1ccc(CNC(=O)CC2c3ccccc3N=C(N3CCCCC3)N2c2ccccc2)cc1
InChIKey: NEMYASVJMUEWED-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human T-type calcium channel alpha1G in HEK293 cells
Measurement: IC50 = 13031.67 nM (pChEMBL 4.880000114440918)
Descriptors: MW 453.59, ALogP 5.01, HBA 5, HBD 2, PSA 73.96, QED 0.53
Compound (SMILES): O=C(NO)[C@@]1(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOC1
InChIKey: MEDAEECOIUAMSO-QGZVFWFLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 412.85, ALogP 2.08, HBA 6, HBD 3, PSA 113.96, QED 0.49
Compound (SMILES): O=C(NO)[C@]1(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOC1
InChIKey: MEDAEECOIUAMSO-KRWDZBQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 412.85, ALogP 2.08, HBA 6, HBD 3, PSA 113.96, QED 0.49
Compound (SMILES): Cc1ccc2nc(O)n(C3CCN(Cc4cc5c(cc4Cl)OCO5)CC3)c2c1
InChIKey: PAJSQNJPMJTKTN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 399.88, ALogP 4.27, HBA 6, HBD 1, PSA 59.75, QED 0.71
Compound (SMILES): O=C1CNc2ccccc2N1C1CCN(Cc2cc3c(cc2Cl)OCO3)CC1
InChIKey: HRTSHEXHTVTUIT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 399.88, ALogP 3.49, HBA 5, HBD 1, PSA 54.04, QED 0.86
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-XGXHKTLJSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Br)cc2)n[nH]1
InChIKey: PXLNCBTUYNESDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 5997.91 nM (pChEMBL 5.21999979019165)
Descriptors: MW 280.12, ALogP 2.73, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): O=C(Nc1cc(C2CCCCC2)[nH]n1)c1ccc(Br)cc1
InChIKey: UCKVPBMWWJALAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.24, ALogP 4.47, HBA 2, HBD 2, PSA 57.78, QED 0.86
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(F)cc1
InChIKey: BNBSDZRWCCHBOZ-HZYWKQLSSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of [3H]GGPP incorporation into recombinant human Ha-RasCVLL by Geranylgeranyl transferase from bovine brain
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 661.84, ALogP 5.12, HBA 7, HBD 3, PSA 116.56, QED 0.14
Compound (SMILES): CCc1cc(NC(=O)c2ccc(Br)cc2)n[nH]1
InChIKey: CLPCOIGXIBZTFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 629.51 nM (pChEMBL 6.199999809265137)
Descriptors: MW 294.15, ALogP 2.99, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3c(C)cc(C)cc3C)cccc12
InChIKey: NUDMNTFRWJIIBW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of Corticotropin releasing factor receptor 1-stimulated cAMP production
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 360.55, ALogP 6.76, HBA 2, HBD 0, PSA 16.13, QED 0.48
Compound (SMILES): COc1ccccc1CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: NEXSUYYCMZKEBX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic activity against M3 muscarinic receptor in guinea pig left ileum derived by plotting log(DR - 1) vs log[antagonist]
Measurement: Kd = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 742.07, ALogP 8.03, HBA 8, HBD 3, PSA 102.07, QED 0.06
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCOCc2cccs2)c2ccc(F)cc2)cc1
InChIKey: FUXJAOQVDVQZMM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat brain by [3H]-citalopram displacement.
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 469.6, ALogP 6.34, HBA 4, HBD 0, PSA 21.7, QED 0.34
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCCOc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: QMNLHOYOYRYELH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat brain by [3H]-citalopram displacement.
Measurement: Ki = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 463.57, ALogP 6.54, HBA 3, HBD 0, PSA 21.7, QED 0.34
Compound (SMILES): O=C(CC1c2ccccc2N=C(N2CCCCC2)N1c1ccccc1)NCc1ccc([N+](=O)[O-])cc1
InChIKey: CQNTZXAVQPAATO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human T-type calcium channel alpha1G in HEK293 cells
Measurement: IC50 = 2338.84 nM (pChEMBL 5.630000114440918)
Descriptors: MW 483.57, ALogP 5.34, HBA 6, HBD 1, PSA 91.08, QED 0.38
Compound (SMILES): COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)c(O)c1
InChIKey: FWSIBDIGLDDXFD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of R1881-induced transcriptional activity of human AR V7 truncated mutant expressed in human PC3 cells harboring pGL3-ARR3tk-NLuc after 24 hrs by luciferase reporter gene assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 4.53, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1
InChIKey: RIGZCVNCFXYBEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 3.62, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(CCN1C2CCC1CC(OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2)Nc1ccccc1
InChIKey: QSKOAZIYPXFMEG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat brain by [3H]-citalopram displacement.
Measurement: Ki = 558 nM (pChEMBL 6.25)
Descriptors: MW 509.48, ALogP 7.12, HBA 3, HBD 1, PSA 41.57, QED 0.35
Compound (SMILES): O=C(NO)[C@@]1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOC1
InChIKey: YZIGEYGKVJNXSU-QGZVFWFLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 396.4, ALogP 1.56, HBA 6, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): CCCSC1Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: GKVFDSTWCKBSBV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 369.51, ALogP 6.63, HBA 3, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): COC1Oc2cc(F)ccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: DEHOTNIOLAUDNF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 325.38, ALogP 5.14, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CCCOC1Oc2ccc(Cl)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: UDYVQHLPMVKSOP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.89, ALogP 6.43, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1CO2
InChIKey: QTZKOUSSPHZWGR-NTCAYCPXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was tested for its binding affinity at Thromboxane A2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 481.6, ALogP 4.69, HBA 5, HBD 2, PSA 92.7, QED 0.45
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN1CCOCC1
InChIKey: XXOLFZCJKCTSFL-ZZXKWVIFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 34130 nM (pChEMBL 4.46999979019165)
Descriptors: MW 522.4, ALogP 4.45, HBA 7, HBD 2, PSA 99.51, QED 0.44
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: SNKBFOKVNBZMBE-VMPITWQZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 480.37, ALogP 4.68, HBA 6, HBD 2, PSA 90.28, QED 0.48
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccccn3)cc2)CCOCC1
InChIKey: ZBJPGEDYMPNAIZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 393.42, ALogP 1.21, HBA 7, HBD 3, PSA 126.85, QED 0.5
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)CCOCC1
InChIKey: TWXMFJCBMYOHKC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 424.45, ALogP 1.74, HBA 6, HBD 3, PSA 113.96, QED 0.46
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCCC1
InChIKey: SQQHSADBIVCBBM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 394.42, ALogP 2.71, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): O=C(O)c1cc(Cl)ccc1Cl
InChIKey: QVTQYSFCFOGITD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 191.01, ALogP 2.69, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12
InChIKey: JRSRZYFBWXHHNX-KKUQBAQOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]- pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 559.67, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12
InChIKey: JRSRZYFBWXHHNX-UODIDJSMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]- pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex membranes
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 559.67, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: JRSRZYFBWXHHNX-GSDHBNRESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type B receptor from rat cerebral cortex membrane
Measurement: IC50 = 6153 nM (pChEMBL 5.210000038146973)
Descriptors: MW 559.67, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.4
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)c([N+](=O)[O-])cc1OC
InChIKey: AGJHOJDCPSVSPB-BQYQJAHWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opiate receptor
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 452.47, ALogP 3.54, HBA 8, HBD 1, PSA 119.96, QED 0.34
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccc(O)cc1)C(=O)NO
InChIKey: VWEKUHYRCOZNGA-FSSWDIPSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.62, ALogP 2.74, HBA 6, HBD 5, PSA 127.76, QED 0.18
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1)C(=O)NO
InChIKey: UBFGIEDUTRCMEQ-FSSWDIPSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.62, ALogP 3.04, HBA 5, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)CCOCC1
InChIKey: SJVJJZDVWOYTNM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 426.88, ALogP 2.47, HBA 6, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): O=C(OCc1ccc2nsnc2c1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: XEUPJBNLRVRJEF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.5, ALogP 2.76, HBA 7, HBD 1, PSA 87.66, QED 0.7
Compound (SMILES): O=C(OCc1ccc2c(c1)OCO2)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: JLXVYABMIOJJCA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 2235 nM (pChEMBL 5.650000095367432)
Descriptors: MW 409.44, ALogP 2.48, HBA 6, HBD 1, PSA 80.34, QED 0.84
Compound (SMILES): O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: ZPHNPDOWNMOBPA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 2145 nM (pChEMBL 5.670000076293945)
Descriptors: MW 443.89, ALogP 3.13, HBA 6, HBD 1, PSA 80.34, QED 0.78
Compound (SMILES): CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)OCc3cc4c(cc3Cl)OCO4)CC2)C1=O
InChIKey: MGQWBNMDNGXQQY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 514.97, ALogP 2.59, HBA 7, HBD 1, PSA 100.65, QED 0.65
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CC1
InChIKey: OCDVFODZPZVZMF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.37, ALogP 1.93, HBA 5, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIKey: VEOLQCNMFWRLEI-YRCZKMHPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit 50% of RT production in HIV-1/MN-infected MT-2 cells.
Measurement: ED50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 675.83, ALogP 4.04, HBA 8, HBD 5, PSA 158.33, QED 0.14
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)OCN(CC(=O)O)C(=O)OCC4c5ccccc5-c5ccccc54)cc3)[nH]c2n(CCC)c1=O
InChIKey: WHOFFZQVECYNTF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 781.82, ALogP 3.89, HBA 12, HBD 4, PSA 216.18, QED 0.08
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)NC3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: CIECVEXIXKIUIZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 422.46, ALogP 1.82, HBA 7, HBD 3, PSA 123.19, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1CN1CC=C(n3c(O)nc4ccccc43)CC1)OCO2
InChIKey: BHTTXYGCLABXEE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 394.39, ALogP 3.13, HBA 8, HBD 1, PSA 102.89, QED 0.54
Compound (SMILES): CC(C)=CCc1cc(C(=O)/C=C/c2ccc(O)c(O)c2)c(O)cc1O
InChIKey: FEALTYYKRMRXTG-QPJJXVBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: The inhibitory activity tested against human Protein-tyrosine phosphatase 1B enzyme
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 340.38, ALogP 3.91, HBA 5, HBD 4, PSA 97.99, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCC(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: UJHTWPCTUKHPBY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 443.46, ALogP 0.95, HBA 8, HBD 3, PSA 148.31, QED 0.42
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSc1cccs1)C(=O)NO
InChIKey: ZCJSXQVUNXJVQQ-SQNIBIBYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 463.63, ALogP 2.84, HBA 6, HBD 4, PSA 121.52, QED 0.22
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(C)(C)c3ccc(C(=O)O)cc3)ccc21
InChIKey: ZCZMPOGOLHRKMD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Effective concentrations against Retinoic acid receptor RXR-beta
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.5, ALogP 6.06, HBA 1, HBD 1, PSA 37.3, QED 0.73