lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1
InChIKey: RRIKTUPIONWPNS-JGCGQSQUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: The compound was tested for the inhibition of [125I]-Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical; Not determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 651.83, ALogP 8.33, HBA 6, HBD 2, PSA 121.23, QED 0.06
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1ccc(C)cc1
InChIKey: XCPYSVOYIFJBJJ-HHHXNRCGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 476.67, ALogP 6.42, HBA 2, HBD 3, PSA 77.23, QED 0.25
Compound (SMILES): Clc1ccccc1N1CCC(CNCC2COc3ccccc3O2)CC1
InChIKey: CSWPZFOPVQMWKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat brain using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 372.9, ALogP 3.99, HBA 4, HBD 1, PSA 33.73, QED 0.86
Compound (SMILES): OC1(CNCC2CC2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: NFKBTQGLVYZHDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-HT from recombinant human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 408.55, ALogP 2.51, HBA 6, HBD 3, PSA 82, QED 0.51
Compound (SMILES): CN(CC1CC1)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: NCNIPOTXQREMHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-HT from recombinant human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 422.58, ALogP 2.85, HBA 6, HBD 2, PSA 73.21, QED 0.55
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
InChIKey: LYOALEBGXHPTDB-LSQMVHIFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 577.52, ALogP 2.97, HBA 6, HBD 4, PSA 129.65, QED 0.24
Compound (SMILES): Nc1cccc(-c2cc(=O)c3cc(N)c(O)cc3o2)c1
InChIKey: PQNPYVSRVAECJJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of in vitro protein-tyrosine kinase activity of p60v-src enzyme in presence of 5 uM ATP.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.27, ALogP 2.33, HBA 5, HBD 3, PSA 102.48, QED 0.46
Compound (SMILES): Nc1cccc(-c2cc(=O)c3cc(N)ccc3o2)c1
InChIKey: JHCRMYACOBDZEC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of in vitro protein-tyrosine kinase activity of p60v-src enzyme in presence of 5 uM ATP.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.27, ALogP 2.62, HBA 4, HBD 2, PSA 82.25, QED 0.65
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1cc(C2CC2)[nH]n1
InChIKey: FQJFTSMSJXOYME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 55.98 nM (pChEMBL 7.25)
Descriptors: MW 317.39, ALogP 4.14, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1cc(C2CC2)[nH]n1
InChIKey: YFXWYMXXKFMSOB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 66.99 nM (pChEMBL 7.170000076293945)
Descriptors: MW 325.29, ALogP 3.37, HBA 3, HBD 2, PSA 67.01, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)Cc1cccs1)C(N)=O
InChIKey: FIVRWDQFTCJMDY-ZMVGRULKSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 625.59, ALogP 2.03, HBA 7, HBD 5, PSA 159.85, QED 0.19
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QXDVFVPLVKRBAS-AREMUKBSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.13, ALogP 6.12, HBA 4, HBD 2, PSA 99.34, QED 0.25
Compound (SMILES): S=C(Nc1ccccc1)c1ccccn1
InChIKey: HOMILEBHBIPJEZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 214.29, ALogP 2.87, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: RWKJBOMUESGCBO-REUBFRLUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 705.73, ALogP 2.8, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCO)cc1
InChIKey: ALQRUULAVXAWSN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 441.55, ALogP 3.92, HBA 6, HBD 2, PSA 101.41, QED 0.58
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CC(C)C)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: DOJHCLMMZBGBQY-WLZLZCSNSA-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  90 nM (pChEMBL 7.046000003814697)
Descriptors: MW 650.82, ALogP 5.15, HBA 7, HBD 3, PSA 140.35, QED 0.14
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)O)cc4)SCCS3)ccc21
InChIKey: NWFLPURWUQNLIV-UHFFFAOYSA-N
Target: Cytochrome P450 26B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR63
Assay: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.62, ALogP 6.41, HBA 3, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): O=C(C[C@@H](Cc1ccc2c(c1)OCO2)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: PUKQZUALFZRFQE-KKVAFCGZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 398.42, ALogP 1.24, HBA 6, HBD 4, PSA 117.12, QED 0.43
Compound (SMILES): Cn1cnc2[nH]c(=O)[nH]c(=O)c21
InChIKey: PFWLFWPASULGAN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 166.14, ALogP -1.05, HBA 4, HBD 2, PSA 83.54, QED 0.52
Compound (SMILES): Cc1ncc2c(n1)C1Oc3c(O)ccc4c3C13CCN(C)C(C4)C3(O)C2
InChIKey: OCIKRCLBDNYUFW-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 = 24.04 nM (pChEMBL 7.619999885559082)
Descriptors: MW 351.41, ALogP 1.41, HBA 6, HBD 2, PSA 78.71, QED 0.75
Compound (SMILES): CCCCC1Oc2ccc(Cl)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: KJSHBZLXBZYVMR-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 367.92, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): CN(CC1CCCCC1)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: RJAHYDKBYWQINJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-HT from recombinant human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 464.66, ALogP 4.02, HBA 6, HBD 2, PSA 73.21, QED 0.5
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: CVYMNORESIPOLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in isolated guinea pig longitudinal Ileum.
Measurement: Kd = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 621.92, ALogP 6.19, HBA 7, HBD 3, PSA 106.83, QED 0.12
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSCC(=O)c1ccccc1)C(=O)NO
InChIKey: BJKPLGBHQFGDAZ-VJBWXMMDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 513.66, ALogP 2.86, HBA 6, HBD 4, PSA 124.6, QED 0.17
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2nc(O)ncc2CC3(O)C1C5
InChIKey: LCNCABZWEXDLGV-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 = 19.06 nM (pChEMBL 7.71999979019165)
Descriptors: MW 353.38, ALogP 0.81, HBA 7, HBD 3, PSA 98.94, QED 0.64
Compound (SMILES): CCCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: MTOPYAFHQJAORJ-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.38, ALogP 6.27, HBA 4, HBD 0, PSA 33.95, QED 0.45
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2nc(-c4ccccc4)ncc2CC3(O)C1C5
InChIKey: XUUWKSLSKQMXRE-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 = 6.48 nM (pChEMBL 8.1899995803833)
Descriptors: MW 413.48, ALogP 2.77, HBA 6, HBD 2, PSA 78.71, QED 0.64
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: QBIRETGBCIAZCS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic activity measured in isolated guinea pig left ileum (M3 receptor)
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 873.16, ALogP 8.14, HBA 10, HBD 4, PSA 155.14, QED 0.04
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)cccc12
InChIKey: SUYDJIHTAHBJRR-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 387.35, ALogP 7.14, HBA 2, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
InChIKey: JNRREYMMQMIFGM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Compound was tested to inhibit Corticotropin releasing factor receptor 1-stimulated c-AMP production
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 391.35, ALogP 5.88, HBA 4, HBD 0, PSA 33.95, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H]1Cc2ccccc2N1)C(N)=O
InChIKey: BTSSBMGYUFYJPI-UXXDJHJKSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 646.58, ALogP 1.76, HBA 7, HBD 6, PSA 171.88, QED 0.17
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCO)c1
InChIKey: ZNXOKLWCOWOECF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Displacement of 125I-ET1 from rat aortic ring ETB receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.55, ALogP 3.75, HBA 8, HBD 2, PSA 119.87, QED 0.48
Compound (SMILES): Cn1c(=O)c2nc(CCCC(=O)O)[nH]c2n(C)c1=S
InChIKey: HAHTZBMNUQFBCT-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 = 67800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 282.33, ALogP 0.74, HBA 6, HBD 2, PSA 92.91, QED 0.81
Compound (SMILES): CCCN(CCO)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: OTOXJVRJQRHSJI-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 393.32, ALogP 4.46, HBA 5, HBD 1, PSA 54.18, QED 0.67
Compound (SMILES): COCCN(CCOC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)cccc12
InChIKey: ZJOLQNGRAXKVOK-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 419.35, ALogP 5.62, HBA 4, HBD 0, PSA 34.59, QED 0.48
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(C)Oc1ccc(F)cc1-3
InChIKey: UAXYYPCBGHLJKQ-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 309.38, ALogP 5.55, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(CCCCCl)Oc1ccccc1-3
InChIKey: YRVFOAARONPYKD-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 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 367.92, ALogP 6.8, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSCC(=O)c1ccccc1)C(=O)NO
InChIKey: COZHGIMDIFUAQT-FSSWDIPSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 499.63, ALogP 2.6, HBA 6, HBD 4, PSA 138.59, QED 0.18
Compound (SMILES): O=C(Nc1cc(C2CCC2)[nH]n1)c1ccc(Br)cc1
InChIKey: IFWRXHDSVNMZIT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 89.95 nM (pChEMBL 7.050000190734863)
Descriptors: MW 320.19, ALogP 3.69, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(Cl)c(Cl)c1
InChIKey: CSEWCIIPSWNSJT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 82.99 nM (pChEMBL 7.079999923706055)
Descriptors: MW 296.16, ALogP 3.85, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): CCCCn1c(=O)c2c(nc(/C=C/C(=O)O)n2C)n(CCCC)c1=O
InChIKey: FIKYVDWEEHJVOL-CMDGGOBGSA-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 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 348.4, ALogP 1.59, HBA 7, HBD 1, PSA 99.12, QED 0.73
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)O)cc4)SCCCS3)ccc21
InChIKey: CXCXPZCHVMTIJF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 426.65, ALogP 6.81, HBA 3, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)O)cc4)OCCCO3)ccc21
InChIKey: HHKUEURFZCEKHR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 394.51, ALogP 5.37, HBA 3, HBD 1, PSA 55.76, QED 0.76
Compound (SMILES): CC(C)c1cc(NC(=O)c2ccc(Br)cc2)n[nH]1
InChIKey: WATZRHFPUUTHEW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 308.18, ALogP 3.55, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1C/C=C(\C)CCC/C=C(\C)CCC=C(C)C
InChIKey: PCMGNEFMPPLRII-BZCFBNKFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 772.11, ALogP 8.74, HBA 7, HBD 3, PSA 116.56, QED 0.06
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSC/C(=N/O)c1ccccc1)C(=O)NO
InChIKey: SRZDPHWYVHVPRF-LOCXMCBZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 528.68, ALogP 2.86, HBA 7, HBD 5, PSA 140.12, QED 0.11
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSCc1ccccc1)C(=O)NO
InChIKey: PKGJPJPGFGLRRN-VJBWXMMDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 485.65, ALogP 3.18, HBA 5, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)CCCCCc1ccccc1)C(C)C
InChIKey: BAHXAEZPSDVZAI-SWWGMKGKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 638.76, ALogP 2.42, HBA 7, HBD 6, PSA 191, QED 0.13
Compound (SMILES): COc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(Br)cc2)NC(=O)c2c(F)cc(F)cc2F)c1
InChIKey: BQCVUFHAOOJMIL-DQEYMECFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 609.44, ALogP 4.3, HBA 5, HBD 3, PSA 96.89, QED 0.27
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(NC(=O)CCCCC(=O)O)c3)n2C)n(C)c1=O
InChIKey: WXWZEQBQYRYTDC-VAWYXSNFSA-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 = 7.22 nM (pChEMBL 8.140000343322754)
Descriptors: MW 439.47, ALogP 1.72, HBA 8, HBD 2, PSA 128.22, QED 0.51
Compound (SMILES): CCN(CC)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: COWYWLAVNZJTDL-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 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 423.56, ALogP 3.8, HBA 5, HBD 2, PSA 77.57, QED 0.54
Compound (SMILES): CC1(C)CCCN(CC2(O)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)C1
InChIKey: MAVFEMPEBAOCIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-HT from recombinant human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 450.63, ALogP 3.63, HBA 6, HBD 2, PSA 73.21, QED 0.58
Compound (SMILES): CC(C)CN(C)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: CNOXRKDTXMZWLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-HT from recombinant human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 424.59, ALogP 3.1, HBA 6, HBD 2, PSA 73.21, QED 0.55
Compound (SMILES): CCCC(=O)Nc1cc(C2CC2)[nH]n1
InChIKey: KPQLRNNPRYBTLP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 193.25, ALogP 2.03, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): OC1(CNCc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: XYDQALICSDUWGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-HT from recombinant human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 444.58, ALogP 3.3, HBA 6, HBD 3, PSA 82, QED 0.37
Compound (SMILES): COc1cccc(CC(=O)Nc2cc(C3CC3)[nH]n2)c1
InChIKey: ZRKZVQWEOWMPPZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 28.97 nM (pChEMBL 7.539999961853027)
Descriptors: MW 271.32, ALogP 2.48, HBA 3, HBD 2, PSA 67.01, QED 0.88
Compound (SMILES): NC(=O)c1ccc(CC(=O)Nc2cc(C3CC3)[nH]n2)cc1
InChIKey: RJESYXNLLLQOLH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 73.96 nM (pChEMBL 7.130000114440918)
Descriptors: MW 284.32, ALogP 1.57, HBA 3, HBD 3, PSA 100.87, QED 0.78
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIKey: XYYYFJUWDFFJAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Wistar rat brain AChE by Ellman colorimetric assay
Measurement: IC50 = 243.2 nM (pChEMBL 6.610000133514404)
Descriptors: MW 418.54, ALogP 5.38, HBA 4, HBD 0, PSA 58.97, QED 0.57
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1C/C=C(\C)CCC=C(C)C
InChIKey: QMUSHXFQMCVHRH-LVWCRJLFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 689.97, ALogP 6.63, HBA 7, HBD 3, PSA 116.56, QED 0.11
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(-c2nsc3cc(Br)ccc23)cc1.O=C(O)/C=C/C(=O)O
InChIKey: RFZPYUJPWREFIL-WLHGVMLRSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.45, ALogP 6.78, HBA 4, HBD 0, PSA 25.36, QED 0.23
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc2ccccc2c1
InChIKey: SJZGJLYNRZRTHV-OSJLBECQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 693.91, ALogP 6.14, HBA 7, HBD 3, PSA 116.56, QED 0.1
Compound (SMILES): COc1ccccc1CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCNCc1ccccc1OC
InChIKey: HXDUHTQOUIWFQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic activity measured in isolated guinea pig left ileum (M3 receptor)
Measurement: Kd = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 610.97, ALogP 7.91, HBA 6, HBD 2, PSA 49, QED 0.09
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: YUJOQEAGGUIMED-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic activity measured in isolated guinea pig left ileum (M3 receptor)
Measurement: Kd = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1124.4
Compound (SMILES): Cc1ccccc1CNCC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: NOAJTQIURWLDNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-HT from recombinant human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 458.61, ALogP 3.61, HBA 6, HBD 3, PSA 82, QED 0.36
Compound (SMILES): CN(Cc1ccccc1)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: GFDGYIWBCUJICP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-HT from recombinant human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 458.61, ALogP 3.64, HBA 6, HBD 2, PSA 73.21, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)NCC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: SUWITNHRFXJPIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-HT from recombinant human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 454.58, ALogP 3.03, HBA 7, HBD 3, PSA 108.3, QED 0.51
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nn(C)c2c1.O=C(O)/C=C/C(=O)O
InChIKey: WKVCSBFSDHYNAG-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 456.43, ALogP 6.06, HBA 4, HBD 0, PSA 30.29, QED 0.26
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CN2C(=O)C3(CCCC3)N=C2Cc2ccccc2)cc1
InChIKey: AKPSJDJJPBXDJU-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 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 438.53, ALogP 5.35, HBA 3, HBD 1, PSA 69.97, QED 0.56
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CN2C(=O)C3(CCCC3)N=C2c2ccccc2)cc1
InChIKey: KTJAGRBGSIVDJU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 overexpressed in CHO-K1 cells in presence of 10 nM [Val5-angiotensin II measured after 90 mins by HTRF based IP-one assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 5.15, HBA 3, HBD 1, PSA 69.97, QED 0.62
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1cccc2ccccc12
InChIKey: WQPYGRKAOXZYEH-OSJLBECQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 693.91, ALogP 6.14, HBA 7, HBD 3, PSA 116.56, QED 0.1
Compound (SMILES): O=C(C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1c(F)cc(F)cc1F)NC1CCCCC1
InChIKey: HNRLJKSYVDQMAQ-VXKWHMMOSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 557.41, ALogP 4.38, HBA 4, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)CO)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIKey: YAWNVAQKVARTGQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 614.52, ALogP 4.53, HBA 9, HBD 2, PSA 136.42, QED 0.23
Compound (SMILES): COCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
InChIKey: XMJPTXATQLUYFX-LSQMVHIFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 593.52, ALogP 2.2, HBA 7, HBD 4, PSA 138.88, QED 0.22
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)O)cc4)OCCS3)ccc21
InChIKey: SUYWERXMXNLIPK-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 396.55, ALogP 5.7, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): CC(C)(C)CNCC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: VKYQXKQEYOUENX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-HT from recombinant human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 424.59, ALogP 3.14, HBA 6, HBD 3, PSA 82, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2)n[nH]1
InChIKey: RBFPHINFSBMIFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 1499.68 nM (pChEMBL 5.820000171661377)
Descriptors: MW 201.23, ALogP 1.97, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1.O=C(O)/C=C/C(=O)O
InChIKey: XCYAYLWZCRGKDS-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 448.38, ALogP 5.88, HBA 3, HBD 0, PSA 29.54, QED 0.23
Compound (SMILES): O=C(Nc1cc(C2CC2)[nH]n1)c1ccccc1Cl
InChIKey: XIMWEYFXANOPPN-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 261.71, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCN
InChIKey: WLJJUNBAYXKOTR-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 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 462.77, ALogP 5.38, HBA 5, HBD 4, PSA 71.34, QED 0.15
Compound (SMILES): COCCN(CCOC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: FHTOTHHKXBXMIN-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 423.34, ALogP 4.35, HBA 6, HBD 0, PSA 52.41, QED 0.54
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIKey: XCDYCRJUBJSYLD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to inhibit specific binding of [125I]- -ET-1 to human GH cells which express endothelin B receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 598.52, ALogP 5.56, HBA 8, HBD 1, PSA 116.19, QED 0.25
Compound (SMILES): O=C(Nc1cc(C2CC2)[nH]n1)c1ccccc1Br
InChIKey: DWCBCNDYPFILIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 1499.68 nM (pChEMBL 5.820000171661377)
Descriptors: MW 306.16, ALogP 3.3, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)OCc1ccccc1
InChIKey: WNLPVNSWPNRWQU-QHCPKHFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding of [3H]QNB to HM2 receptor was evaluated by saturation binding assay
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 462.63, ALogP 4.02, HBA 5, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3c(F)cccc3F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: NMVSNTFENGJBJY-XFAFFCHDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 673.71, ALogP 2.06, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: ZFHZGWQWYGSYFW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Compound was tested to inhibit Corticotropin releasing factor receptor 1-stimulated c-AMP production
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.35, ALogP 5.88, HBA 4, HBD 0, PSA 33.95, QED 0.53
Compound (SMILES): O=C(Nc1cc(C2CC2)[nH]n1)c1cccc(C(F)(F)F)c1
InChIKey: WPMMQMUUPOYKSQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 500.03 nM (pChEMBL 6.300000190734863)
Descriptors: MW 295.26, ALogP 3.56, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)CNC(=O)CCCCCCCCCCCCC)C(=O)OCc1ccccc1
InChIKey: LACTUOLELFMBLS-LHEWISCISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding of [3H]QNB to HM2 receptor was evaluated by saturation binding assay
Measurement: Kd = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 701.05, ALogP 10.06, HBA 6, HBD 2, PSA 110.8, QED 0.05
Compound (SMILES): CCCc1cc(NC(=O)c2ccc(Br)cc2)n[nH]1
InChIKey: LCTGDIGFDXPBRR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 650.13 nM (pChEMBL 6.190000057220459)
Descriptors: MW 308.18, ALogP 3.38, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1cc(Oc2cccc(C(=O)O)c2)ccc1[N+](=O)[O-]
InChIKey: LIFWISYGLPHFFF-NIJIEXERSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined using plasma clot lysis assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.52, ALogP 5.5, HBA 6, HBD 2, PSA 128, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Reversible inhibition of human erythrocyte derived 20S proteasome subunit beta2 after 30 mins by fluorogenic assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 384.25
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc2ccccc2n1
InChIKey: ROPVYNUGSZRGBD-APAWJXJHSA-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 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 694.9, ALogP 5.53, HBA 8, HBD 3, PSA 129.45, QED 0.11
Compound (SMILES): COc1cccc(C(=O)Nc2cc(C3CC3)[nH]n2)c1
InChIKey: JQPRYVRLQIAUKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 599.79 nM (pChEMBL 6.21999979019165)
Descriptors: MW 257.29, ALogP 2.55, HBA 3, HBD 2, PSA 67.01, QED 0.88
Compound (SMILES): COC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: ROSXUCQGEAYHMH-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 307.39, ALogP 5, HBA 3, HBD 1, PSA 30.49, QED 0.8
Compound (SMILES): CCCCC1Oc2cc(F)ccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: KTYXHEXVPYONGV-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 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 351.47, ALogP 6.72, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)B(O)O
InChIKey: MWKOOGAFELWOCD-FKBYEOEOSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of post glutamyl peptide hydrolase-like proteasome activity of human 20S proteasome
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 491.44
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1cc(Oc2ccc(C(=O)O)cc2)ccc1[N+](=O)[O-]
InChIKey: GXGODOFIHUMDRB-NIJIEXERSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined using plasma clot lysis assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 470.52, ALogP 5.5, HBA 6, HBD 2, PSA 128, QED 0.37
Compound (SMILES): CCCCC1Oc2ccc(OC)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: NBYXOMZEWLMKJB-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 363.5, ALogP 6.59, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): CCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: GIBHPOQXJJAOHK-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 575.63, ALogP 4.74, HBA 7, HBD 2, PSA 127.84, QED 0.33
Compound (SMILES): CCCCC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: ACXANRVNFDEJLV-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 = 997 nM (pChEMBL 6)
Descriptors: MW 333.48, ALogP 6.58, HBA 2, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(CCC(C)C)Oc1ccccc1-3
InChIKey: NVTFLQJKFXTAOZ-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 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 347.5, ALogP 6.83, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): COC1Oc2ccc(Cl)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: AACVSEPXXNRBIR-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 341.84, ALogP 5.65, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): COC1Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: OJNSFFIREDVKLU-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 325.38, ALogP 5.14, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CCCCC1Oc2ccc(C)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: YKQNBGVCIMLMLA-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 347.5, ALogP 6.89, HBA 2, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): CCN(CC)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: FFLIKULUAZFXNV-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 674.81, ALogP 5.84, HBA 8, HBD 2, PSA 131.08, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1ccc2c(c1)OCO2)C(N)=O
InChIKey: XVCCDQIRXNWJTO-ZMVGRULKSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 649.54, ALogP 1.76, HBA 8, HBD 5, PSA 178.31, QED 0.19
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)cccc12
InChIKey: MQDZGMUVTAHEBS-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.37, ALogP 7.14, HBA 2, HBD 0, PSA 16.13, QED 0.44
Compound (SMILES): CCCCC1Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: HKKAPCOJXICOAX-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 351.47, ALogP 6.72, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): COc1cccc(C[C@H](CC(=O)NO)C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1
InChIKey: ZFCJDZRVAOLEGY-ZTNFWEORSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki = 95500 nM (pChEMBL 4.019999980926514)
Descriptors: MW 384.43, ALogP 1.52, HBA 5, HBD 4, PSA 107.89, QED 0.43
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccccc1
InChIKey: VDOIRLNHAAJVAF-AOKUBALNSA-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 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 643.85, ALogP 4.98, HBA 7, HBD 3, PSA 116.56, QED 0.14
Compound (SMILES): CCCOC1Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: PDCKFSAAPNNPMC-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 353.44, ALogP 5.92, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): CCCOC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: PJEFWRFWSGVMAK-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 335.45, ALogP 5.78, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 245.33, ALogP 2.35, HBA 3, HBD 2, PSA 73.1, QED 0.48
Compound (SMILES): CNC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1
InChIKey: FQRGCXYNQQKTLK-ARNLJNQMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 649.67, ALogP 2.69, HBA 7, HBD 6, PSA 174.96, QED 0.2
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1
InChIKey: SOPDPCOBVSOXIM-ZDXQCDESSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 635.64, ALogP 2.43, HBA 7, HBD 6, PSA 188.95, QED 0.2
Compound (SMILES): Nc1ccc(-c2cc(=O)c3cc(N)c(O)cc3o2)cc1
InChIKey: JKXGGRIZDZVVAH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of in vitro protein-tyrosine kinase activity of p60v-src enzyme in presence of 5 uM ATP.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.27, ALogP 2.33, HBA 5, HBD 3, PSA 102.48, QED 0.46
Compound (SMILES): O=C(CC1c2ccccc2N=C(N2CCCCC2)N1c1ccccc1)NCc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: RMQZAKOLGVUVAD-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 611.74, ALogP 6.37, HBA 6, HBD 2, PSA 94.11, QED 0.24
Compound (SMILES): Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: XZYQBYQGHHGXBC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 210.24, ALogP 3.08, HBA 3, HBD 1, PSA 52.05, QED 0.63