lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1C2Cc3ccc(N)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: STNPURITMRUHGJ-PEYLTSRESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined against Opioid receptor delta 1 obtained from guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 270.42, ALogP 3.2, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: WEACEEZKOJLZFG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.42, ALogP 1.31, HBA 7, HBD 3, PSA 158.95, QED 0.34
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ONOMIQQPBDQZDA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 562.58, ALogP 2.69, HBA 8, HBD 3, PSA 193.09, QED 0.25
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(F)c(F)c(F)c(F)c2F)CSSC[C@H](C(=O)N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(N)=O)NC1=O
InChIKey: IEOHWJDYASQEDI-KZAQOHHGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1257.25
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(I)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(N)=O)NC1=O
InChIKey: IEZYVOCMWNRGPA-HGYOODBQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 1329.14
Compound (SMILES): CCCCOc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: PSQQQPVEEVZGTH-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.22, ALogP 1.92, HBA 4, HBD 5, PSA 136.32, QED 0.36
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1F)NO
InChIKey: HVHBPSLGXXXKOR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.31, ALogP 2.41, HBA 5, HBD 3, PSA 124.81, QED 0.4
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cc1)NO
InChIKey: HIWQTXDWQYKMGH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 378.77, ALogP 2.79, HBA 5, HBD 3, PSA 124.81, QED 0.4
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(Cl)c1)NO
InChIKey: DFPDFXUEOXPMIV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 378.77, ALogP 2.79, HBA 5, HBD 3, PSA 124.81, QED 0.4
Compound (SMILES): COC(=O)[C@@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: ZQZLNUMNWMAXIZ-FBTKROQGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for mu opioid receptor was evaluated by displacing [3H]- diprenorphine
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 405.54, ALogP 4.05, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): N=C(Nc1ccc(I)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: BNRDJYCVXAIEIV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 491.4 nM (pChEMBL 6.309999942779541)
Descriptors: MW 395.29, ALogP 4.2, HBA 1, HBD 3, PSA 47.91, QED 0.4
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CC(=O)NO)Cc3ccc([N+](=O)[O-])cc3)cccc12
InChIKey: UALGGXUAYUNRBS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 458.5, ALogP 2.51, HBA 7, HBD 2, PSA 133.09, QED 0.3
Compound (SMILES): CCCOC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: QXILIDAPWMAIFL-PGGDOXBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for mu opioid receptor was evaluated by displacing [3H]- diprenorphine
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 433.59, ALogP 4.83, HBA 4, HBD 1, PSA 49.77, QED 0.66
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(I)ccc32)cn1
InChIKey: UEKORCWBOSZPMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 472.29, ALogP 4.78, HBA 4, HBD 1, PSA 67.35, QED 0.56
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(Cl)ccc32)cn1
InChIKey: KXFAFOLRVYUQGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.83, ALogP 4.83, HBA 4, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(F)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)NC1=O
InChIKey: LTACDVAIRNGSCW-HGYOODBQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1113.33
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: VSRBFZFTFFYHBT-SLNGEIHESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1162.84
Compound (SMILES): CCNc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C
InChIKey: OLPQWIWZIFECJG-JUJMCKSGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined against Opioid receptor delta 1 obtained from guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 298.47, ALogP 4.05, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)NO
InChIKey: YRUNEWMUGNJMAR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.84, ALogP 1.65, HBA 7, HBD 3, PSA 158.95, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(NC(P(=O)(O)O)P(=O)(O)O)cc(C(C)(C)C)c1
InChIKey: VJMYUIJRRBBCSU-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 379.33, ALogP 3.33, HBA 3, HBD 5, PSA 127.09, QED 0.51
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nn1)CC2
InChIKey: DIYDTCOAMMYNOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 429.4, ALogP 4.89, HBA 5, HBD 1, PSA 80.24, QED 0.64
Compound (SMILES): O=P(O)(O)C(Nc1cc(Cl)cc(Cl)c1)P(=O)(O)O
InChIKey: ALPQLQJFTUXTFT-UHFFFAOYSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Nicotiana tabacum
UniProt: Q42950
Assay: Inhibition of glutamine synthetase in Nicotiana tabacum (tobacco) cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 336, ALogP 2.04, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: PUUSSSIBPPTKTP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 277.15, ALogP -0.49, HBA 4, HBD 6, PSA 161.31, QED 0.27
Compound (SMILES): C[C@H]1C2Cc3ccc(N(C)Cc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: OHQXZYAOUKKRAK-JKEZHHNBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined against Opioid receptor delta 1 obtained from guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 374.57, ALogP 5.26, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): C[C@H]1C2Cc3ccc(N4CCN(C)CC4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: DQRUYAPFAYHFFI-XHLMSTEBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined against Opioid receptor delta 1 obtained from guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 353.55, ALogP 3.37, HBA 3, HBD 0, PSA 9.72, QED 0.82
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1)NO
InChIKey: NEUXHEKNAOUEQU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.32, ALogP 2.27, HBA 5, HBD 3, PSA 124.81, QED 0.41
Compound (SMILES): C[C@H]1C2Cc3ccc(N4CCOCC4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FCUBDHJZNYQBJC-URJRECBDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined against Opioid receptor delta 1 obtained from guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.51, ALogP 3.46, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2cnc[nH]2)[C@@H](OCc2ccccc2)[C@@H]1OCc1cccnc1
InChIKey: DKINVODFRKTDJC-JTDOPDNRSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibitory concentration required against human Somatostatin receptor type 4
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 669.82, ALogP 5.47, HBA 9, HBD 3, PSA 138.76, QED 0.09
Compound (SMILES): CCC(C)C(CC(S)CCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: QNFZZYTZOCVPOY-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested for inhibitory potency against Angiotensin I Converting Enzyme
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 443.61, ALogP 4.49, HBA 4, HBD 4, PSA 86.63, QED 0.36
Compound (SMILES): CCC(C)C1CC(Cc2ccccc2)SC1=O
InChIKey: BGCYZMXAVKUSEX-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested for inhibitory potency against Angiotensin I Converting Enzyme
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 248.39, ALogP 3.92, HBA 2, HBD 0, PSA 17.07, QED 0.8
Compound (SMILES): CCCCCCCc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: IGHWTRWWSFAETJ-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 365.3, ALogP 3.25, HBA 3, HBD 5, PSA 127.09, QED 0.32
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)N(CC(=O)NO)Cc1ccc([N+](=O)[O-])cc1
InChIKey: UOHZYJYLFKMPMQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.42, ALogP 1.31, HBA 7, HBD 3, PSA 158.95, QED 0.34
Compound (SMILES): C[C@H]1C2Cc3ccc(N4CCCC4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: RHNGZRXXVLXNOE-URJRECBDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined against Opioid receptor delta 1 obtained from guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 324.51, ALogP 4.22, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): C[C@H]1C2Cc3ccc(N(C)C)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: YXOMKMVDHCVFCR-JUJMCKSGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 298.47, ALogP 3.69, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1)NO
InChIKey: NJSAPXUDAYVTFL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.81, ALogP 1.85, HBA 8, HBD 2, PSA 172.99, QED 0.35
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cnc(Oc3cccnc3C)cn1)CC2
InChIKey: GUOPFGOTTDDCFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 429.4, ALogP 4.89, HBA 5, HBD 1, PSA 80.24, QED 0.64
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3cccnc3C)nc1)CC2
InChIKey: RVJAKPBOJZUTJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 395.85, ALogP 4.53, HBA 5, HBD 1, PSA 80.24, QED 0.7
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nn1)CC2
InChIKey: NGVBNWYAMVLDBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.85, ALogP 4.53, HBA 5, HBD 1, PSA 80.24, QED 0.7
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1)NO
InChIKey: WPXAJFJACNOICK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.36, ALogP 1.2, HBA 8, HBD 2, PSA 172.99, QED 0.37
Compound (SMILES): NCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: DXGBLRMRXHGUFX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: Ki = 194.1 nM (pChEMBL 6.710000038146973)
Descriptors: MW 263.12, ALogP -0.88, HBA 4, HBD 6, PSA 161.31, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(-c3ccccc3)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)NC1=O
InChIKey: DZEXJIMMMPCJOC-OOQHOUPRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 1258.58
Compound (SMILES): CC1(C)C(=O)Nc2ccc(CCN3CCN(c4cccc5ccccc45)CC3)cc21
InChIKey: YYWPITZZELMSNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in the rat brain using [3H]8-hydroxy-2-(di-n-propylamine)tetralin as radioligand.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 399.54, ALogP 4.43, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): O=P(O)(O)C(Nc1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIKey: BHTYFFISFVNOLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.21, ALogP 2.4, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): CCc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(C)c(Cl)cc32)cn1
InChIKey: QBUJZYLJDSBJKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.89, ALogP 5.39, HBA 4, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2F)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2F)C(N)=O)NC1=O
InChIKey: FKFGMQQTWSHGDT-RRBMOYSISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 1102.3
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2F)CSSC[C@H](C(=O)N[C@@H](Cc2ccccc2F)C(N)=O)NC1=O
InChIKey: OCHMDWMGQAQDSI-HGYOODBQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1113.33
Compound (SMILES): O=P(O)(O)C(Nc1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIKey: IXFMBXNLOHKCPT-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 343.21, ALogP 2.4, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=P(O)(O)C(NC1CCCCCC1)P(=O)(O)O
InChIKey: LWRDQHOZTAOILO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of recombinant human FPPS expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 287.19, ALogP 0.94, HBA 3, HBD 5, PSA 127.09, QED 0.38
Compound (SMILES): C[C@H]1C2Cc3ccc(NCCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: CBEQNEFYEBRKMD-JKEZHHNBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined against Opioid receptor delta 1 obtained from guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.57, ALogP 5.28, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): Cc1csc(NC(P(=O)(O)O)P(=O)(O)O)n1
InChIKey: WPRZJIVPPUKPKR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 288.16, ALogP 0.5, HBA 5, HBD 5, PSA 139.98, QED 0.5
Compound (SMILES): O=P(O)(O)C(N(C1CCCCC1)C1CCCCC1)P(=O)(O)O
InChIKey: CPSYRTULPWRBLU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.31, ALogP 2.59, HBA 3, HBD 4, PSA 118.3, QED 0.56
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NO
InChIKey: BITXXJKMASUYME-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.36, ALogP 1.2, HBA 8, HBD 2, PSA 172.99, QED 0.37
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)NO
InChIKey: MMCVYPKEJGVLMH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.36, ALogP 1.2, HBA 8, HBD 2, PSA 172.99, QED 0.37
Compound (SMILES): C[C@H]1C2Cc3ccc(NCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: BZXKIAFEGKPVMG-VNYPPZAHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined against Opioid receptor mu 1 obtained from guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 360.55, ALogP 5.23, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: FTUOECQUSPMQQZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.39, ALogP 1.6, HBA 6, HBD 2, PSA 129.85, QED 0.43
Compound (SMILES): Oc1nc2ccc(CCN3CCN(c4cccc5ccccc45)CC3)cc2o1
InChIKey: DPNXNSJFFDGJRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in the rat brain using [3H]8-hydroxy-2-(di-n-propylamine)tetralin as radioligand.
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 373.46, ALogP 4.05, HBA 5, HBD 1, PSA 52.74, QED 0.58
Compound (SMILES): O=C1Cc2cc(CCN3CCN(c4cccc5ccccc45)CC3)ccc2N1
InChIKey: GEJKYGSJUJTWOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in the rat brain using [3H]8-hydroxy-2-(di-n-propylamine)tetralin as radioligand.
Measurement: IC50 = 4.87 nM (pChEMBL 8.3100004196167)
Descriptors: MW 371.48, ALogP 3.7, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): Nc1nc(-c2ccc(CCN3CCN(c4cccc5ccccc45)CC3)cc2)cs1
InChIKey: IHLXCIWXJLTTDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in the rat brain using [3H]8-hydroxy-2-(di-n-propylamine)tetralin as radioligand.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.58, ALogP 4.91, HBA 5, HBD 1, PSA 45.39, QED 0.5
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3c2cc(C(F)(F)F)c2c3CCO2)cn1
InChIKey: HVFIZGFUTYQRCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.42, ALogP 5.13, HBA 5, HBD 1, PSA 76.58, QED 0.59
Compound (SMILES): Cc1cc2c(cc1F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: HGNYQDNGZCBJJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.41, ALogP 4.62, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): O=P(O)(O)C(NC1CCCCC1)P(=O)(O)O
InChIKey: GBBBPWVJGMFZGX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: Ki = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 273.16, ALogP 0.55, HBA 3, HBD 5, PSA 127.09, QED 0.47
Compound (SMILES): CCCCCCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: UXLZYKHQCOQILT-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibitory activity against the human recombinant geranylgeranyl diphosphate synthase (GGPPSase).
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 275.18, ALogP 0.8, HBA 3, HBD 5, PSA 127.09, QED 0.33
Compound (SMILES): CCCCCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: FQXJJCSAFHONGH-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 261.15, ALogP 0.41, HBA 3, HBD 5, PSA 127.09, QED 0.33
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: YQYVFVRQLZMJKJ-UUWFMWQGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.4, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1
InChIKey: YQYVFVRQLZMJKJ-JBBXEZCESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 in guinea pig cortex using [3H]EKC as radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 271.4, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCN1C(=O)Cc2cc(CCN3CCN(c4cccc5ccccc45)CC3)ccc21
InChIKey: SZIFDVUATXWDDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in the rat brain using [3H]8-hydroxy-2-(di-n-propylamine)tetralin as radioligand.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 399.54, ALogP 4.11, HBA 3, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): O=P(O)(O)C(NC1CCCC1)P(=O)(O)O
InChIKey: LYSZBLYYIMZCOO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 259.13, ALogP 0.16, HBA 3, HBD 5, PSA 127.09, QED 0.45
Compound (SMILES): Oc1nc2ccc(CCN3CCN(c4cccc5ccccc45)CC3)cc2s1
InChIKey: ZUYFWNWIYZNXLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in the rat brain using [3H]8-hydroxy-2-(di-n-propylamine)tetralin as radioligand.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 389.52, ALogP 4.52, HBA 5, HBD 1, PSA 39.6, QED 0.56
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3cccnc3C)c(Cl)c1)CC2
InChIKey: GTCYVVVSPQMWQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.31, ALogP 5.79, HBA 4, HBD 1, PSA 67.35, QED 0.57
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NO
InChIKey: MZISFPSOTJFTTJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 434.26, ALogP 2.6, HBA 6, HBD 2, PSA 129.85, QED 0.39
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccccc1)NO
InChIKey: YTZCQIFAVXLXHV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 379.39, ALogP 1.43, HBA 6, HBD 2, PSA 129.85, QED 0.41
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(Br)c(C(F)(F)F)cc32)cn1
InChIKey: UQHXXBDODGHAMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 493.28, ALogP 5.95, HBA 4, HBD 1, PSA 67.35, QED 0.49
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(Cl)c(Cl)cc32)cn1
InChIKey: YUGHQIHRDKJIHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.28, ALogP 5.48, HBA 4, HBD 1, PSA 67.35, QED 0.62
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: QRMWPLQGFPMTNY-BAMANEJQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1191.49
Compound (SMILES): CC(C)CC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: DELIRGNMBCRVBU-AJBCFYQKSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1205.52
Compound (SMILES): O=P(O)(O)C(NC1CCCCCCC1)P(=O)(O)O
InChIKey: YLTFIVZSTCIQHV-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 301.22, ALogP 1.33, HBA 3, HBD 5, PSA 127.09, QED 0.5
Compound (SMILES): O=P(O)(O)C(NC1CCC1)P(=O)(O)O
InChIKey: UNLQCNUHOMXEEC-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 245.11, ALogP -0.23, HBA 3, HBD 5, PSA 127.09, QED 0.43
Compound (SMILES): CCCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: UOKUTISKLHJRGG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 233.1, ALogP -0.38, HBA 3, HBD 5, PSA 127.09, QED 0.41
Compound (SMILES): CNc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C
InChIKey: ZYIYQDGBJHOITC-IMWIMMFESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined against Opioid receptor delta 1 obtained from guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 284.45, ALogP 3.66, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cnc(Oc3cccnc3C)c(Cl)c1)CC2
InChIKey: PMSCCWYCOFSMQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 462.86, ALogP 6.15, HBA 4, HBD 1, PSA 67.35, QED 0.51
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(I)cc1)NO
InChIKey: YMYDSTVSNKTLJM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 491.26, ALogP 1.9, HBA 6, HBD 2, PSA 129.85, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)NC1=O
InChIKey: SJBOPNMSLHGWSS-JIIAEOEYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1192.48
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3cccnc3C)c(C)c1)CC2
InChIKey: GTLYLKMUZXQGHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 408.89, ALogP 5.44, HBA 4, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIKey: QFPRVWUEWDLNPU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 407.45, ALogP 2.22, HBA 6, HBD 2, PSA 129.85, QED 0.41
Compound (SMILES): O=S(=O)(NO)c1ccc(Cl)cc1
InChIKey: IODSZLVGIASSTE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 207.64, ALogP 1.01, HBA 3, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): O=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CTEBTZSRXSZTCW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 583, ALogP 3.03, HBA 8, HBD 3, PSA 193.09, QED 0.24
Compound (SMILES): O=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: MXZLDTSVPDTTAN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 566.55, ALogP 2.52, HBA 8, HBD 3, PSA 193.09, QED 0.24
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(Cl)(Cl)Cl)NO
InChIKey: JVBPIOHSXSYBRG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 406.63, ALogP 1.56, HBA 6, HBD 2, PSA 129.85, QED 0.32
Compound (SMILES): CCCCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: AEDPOTDCAAOODK-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 247.12, ALogP 0.02, HBA 3, HBD 5, PSA 127.09, QED 0.33
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: UGBFTDFVLBACAS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 563.57, ALogP 1.8, HBA 9, HBD 4, PSA 205.12, QED 0.16
Compound (SMILES): CC(C)Nc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C
InChIKey: MJVYKOPUBZDGOV-FRIMRSDBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined against Opioid receptor delta 1 obtained from guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 312.5, ALogP 4.44, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1
InChIKey: JHVAMHSQVVQIOT-MFAJLEFUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 17500 nM (pChEMBL 4.756999969482422)
Descriptors: MW 1140.25
Compound (SMILES): CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2C1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: SCMLRESZJCKCTC-SVQPHZEZSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of flag-tagged MLK3 (unknown origin) expressed in human HeLa cells assessed as reduction in enzyme autophosphorylation incubated for 20 mins by immunoprecipitatation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 615.78, ALogP 6.16, HBA 9, HBD 2, PSA 94.72, QED 0.21
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(Br)cc1)NO
InChIKey: PFPVZWIKTNGHGO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.26, ALogP 2.05, HBA 6, HBD 2, PSA 129.85, QED 0.38
Compound (SMILES): CSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: FTJNHAUXWUOACE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 460.48, ALogP 5.91, HBA 5, HBD 1, PSA 67.35, QED 0.49
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(Cl)cc1)NO
InChIKey: AQKDLUIAUGFUEC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 399.81, ALogP 1.94, HBA 6, HBD 2, PSA 129.85, QED 0.42
Compound (SMILES): Cc1cc2c(cc1Cl)CCN2C(=O)Nc1ccc(Oc2cccnc2C)nc1
InChIKey: IDXUBNSPJLQMDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.86, ALogP 5.13, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): Cc1cc2c(cc1Br)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: UWHXINJQGWKEJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 439.31, ALogP 5.24, HBA 4, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: LOYIGNDQOZNJNZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 395.39, ALogP 1.3, HBA 7, HBD 2, PSA 139.08, QED 0.39
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(OCc3nccn3C)nc1)CC2
InChIKey: IMYAMQUJTALIHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by [3H]ketanserin displacement.
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 397.87, ALogP 3.95, HBA 5, HBD 1, PSA 72.28, QED 0.72
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(F)c(F)c(F)c(F)c2F)CSSC[C@@H](C(=O)N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(N)=O)NC1=O
InChIKey: LDAQMEGIRPQEFX-VNWNPZMSSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1246.23
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(OCc3cccnc3)nc1)CC2
InChIKey: YXZKYHZDMQTXNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by [3H]ketanserin displacement.
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 394.86, ALogP 4.61, HBA 4, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Br)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(Br)cc2)C(N)=O)NC1=O
InChIKey: BVMHYIWJEQRHNC-HGYOODBQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1235.14
Compound (SMILES): NCCCCCOC[C@@H]1O[C@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2c[nH]cn2)C(OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: OGKLLMOSPWTKLM-RXJKSJGWSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibitory concentration required against human Somatostatin receptor type 4
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 668.84, ALogP 6.08, HBA 8, HBD 3, PSA 125.87, QED 0.09
Compound (SMILES): O=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1
InChIKey: JGJZJJQMNAKKDG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 548.56, ALogP 2.38, HBA 8, HBD 3, PSA 193.09, QED 0.25
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=S)NC(=O)c1ccccc1)NO
InChIKey: VURZBHKGMIEEFK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.4, ALogP 1.62, HBA 6, HBD 3, PSA 124.81, QED 0.3
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: UGMRVUAZVAXFHK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 507.29, ALogP 2.66, HBA 6, HBD 2, PSA 129.85, QED 0.23
Compound (SMILES): CN(C)S(=O)(=O)N(CC(=O)NO)Cc1ccc([N+](=O)[O-])cc1
InChIKey: OPYOHFRGHGDNSJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 332.34, ALogP -0.29, HBA 6, HBD 2, PSA 133.09, QED 0.4
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(F)cc1)NO
InChIKey: DBYYJEGRUPLGLD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 383.36, ALogP 1.43, HBA 6, HBD 2, PSA 129.85, QED 0.42
Compound (SMILES): CCCCCC[N+](C)(C)CCO
InChIKey: FJTYSASBQZCIOS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent creatine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28570
Assay: Inhibition of [3H]-choline brain uptake was determined by in situ brain perfusion studies in male rats
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 174.31, ALogP 1.64, HBA 1, HBD 1, PSA 20.23, QED 0.46
Compound (SMILES): Cc1ccc[n+](CCCCCCCCC[n+]2cccc(C)c2)c1.[Br-].[Br-]
InChIKey: SRAGZQUSZIWWNO-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 312.5, ALogP 4.31, HBA 0, HBD 0, PSA 7.76, QED 0.46
Compound (SMILES): Cc1ccc[n+](CCCCCCCCCCC[n+]2cccc(C)c2)c1.[Br-].[Br-]
InChIKey: HSJDVEYHPQUZDJ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 340.56, ALogP 5.09, HBA 0, HBD 0, PSA 7.76, QED 0.38
Compound (SMILES): CCc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: ARAFYPRUPJZLKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.44, ALogP 5.75, HBA 4, HBD 1, PSA 67.35, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1NC(=O)OC(C)(C)C
InChIKey: ATNNMKHWMHMLHP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 510.53, ALogP 2.65, HBA 9, HBD 3, PSA 177.41, QED 0.26