lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccc(Cl)cc2)cc1
InChIKey: RKXRKRPDZVBZTI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against carbachol induced inhibition of electrically stimulated guinea pig atria Muscarinic acetylcholine receptor
Measurement: Kd = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 591.76, ALogP 8.51, HBA 4, HBD 4, PSA 48.12, QED 0.08
Compound (SMILES): Clc1cccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2cccc(Cl)c2)c1
InChIKey: JWDHPOYUHHTINO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against carbachol induced inhibition of electrically stimulated guinea pig atria Muscarinic acetylcholine receptor
Measurement: Kd = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 591.76, ALogP 8.51, HBA 4, HBD 4, PSA 48.12, QED 0.08
Compound (SMILES): Clc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1Cl
InChIKey: SGDRDLKBLDVTOF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against carbachol induced inhibition of electrically stimulated guinea pig atria Muscarinic acetylcholine receptor
Measurement: Kd = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 591.76, ALogP 8.51, HBA 4, HBD 4, PSA 48.12, QED 0.08
Compound (SMILES): O=C1/C(=C/c2cc(O)c(O)c([N+](=O)[O-])c2)CC/C1=C\c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: UTCONHFSIFTRPV-HMMKTVFPSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.33, ALogP 3.16, HBA 9, HBD 4, PSA 184.27, QED 0.25
Compound (SMILES): N#Cc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc(O)c1O
InChIKey: RLPFJGCLLIGOMQ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 312.37, ALogP 2.67, HBA 4, HBD 3, PSA 93.35, QED 0.73
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(O)c(O)cc1[N+](=O)[O-]
InChIKey: PDDORDHFMPCGCN-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 332.36, ALogP 2.7, HBA 5, HBD 3, PSA 112.7, QED 0.45
Compound (SMILES): NS(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: QLWNTSQSPPLWEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 206.65, ALogP 0.96, HBA 2, HBD 2, PSA 72.19, QED 0.76
Compound (SMILES): NS(=O)(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: LTJDGKNETMQCBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 240.21, ALogP 1.32, HBA 2, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIKey: RYAOIRIGCUAMQJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 449.62, ALogP 1.52, HBA 4, HBD 3, PSA 130.88, QED 0.31
Compound (SMILES): CCCCN(C)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2ccccc12
InChIKey: NVXUNMKUFNIQSP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 433.58, ALogP 1.8, HBA 4, HBD 3, PSA 130.88, QED 0.28
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCCc4ccccc43)cccc12
InChIKey: SGPYKSMSNJYYCA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 522.68, ALogP 2.59, HBA 5, HBD 3, PSA 134.12, QED 0.22
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: IIYZWOIELWZHJV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 502.69, ALogP 2.25, HBA 5, HBD 3, PSA 134.12, QED 0.26
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCc2ccc3[nH]cnc3c2)c1
InChIKey: KHNWJDINXUXFHT-DCWSAZFOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 587.81, ALogP 7.9, HBA 3, HBD 3, PSA 76.81, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]cnc3c2)c1
InChIKey: ZURGVSINFPSAAI-WPCLDFDBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 601.84, ALogP 7.94, HBA 3, HBD 3, PSA 76.81, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]cnc3c2)c1
InChIKey: RXVQNEUGWIPVMN-WDEPAJCISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 587.81, ALogP 7.69, HBA 3, HBD 3, PSA 76.81, QED 0.15
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1
InChIKey: ZAJUYUXIVKTGNR-SAPNQHFASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory activity on partially purified recombinant human Histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 443.53, ALogP 4.87, HBA 4, HBD 3, PSA 101.29, QED 0.29
Compound (SMILES): c1ccc(-c2cc(NCCN3CCOCC3)nnc2-c2ccccc2)cc1
InChIKey: ALWGUMZAUWVVRF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 360.46, ALogP 3.55, HBA 5, HBD 1, PSA 50.28, QED 0.73
Compound (SMILES): O=C(O)CCCCc1cc(O)c(O)c(Cl)c1
InChIKey: NDFGAEFSDVIKBY-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 244.67, ALogP 2.55, HBA 3, HBD 3, PSA 77.76, QED 0.55
Compound (SMILES): C[C@](O)(C(=O)NO)[C@@H](CCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](O)c1ccccc1
InChIKey: XCMRAHNFEHFBSX-DZNDNOMISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity against human matrix metalloprotease-3.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 533.63, ALogP 2.42, HBA 6, HBD 6, PSA 147.99, QED 0.11
Compound (SMILES): C[C@](O)(C(=O)NO)[C@@H](CCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZLRCEJNKSZLBHZ-SFYKDHMMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity against human matrix metalloprotease-3.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 428.49, ALogP 1.69, HBA 5, HBD 5, PSA 135.96, QED 0.27
Compound (SMILES): Cc1c(NCCN2CCOCC2)nnc(-c2ccccc2)c1C
InChIKey: ULLTWUMKRXWKCX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 312.42, ALogP 2.5, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): Cc1ccc(NS(N)(=O)=O)cc1
InChIKey: QYWUBUCXNBNXLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 186.24, ALogP 0.61, HBA 2, HBD 2, PSA 72.19, QED 0.71
Compound (SMILES): NS(=O)(=O)Nc1ccccc1
InChIKey: DEVUYWTZRXOMSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 172.21, ALogP 0.3, HBA 2, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1OC
InChIKey: PEXVMBOQAZVWSQ-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory activity on partially purified recombinant human Histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.55, ALogP 3.42, HBA 6, HBD 3, PSA 119.75, QED 0.33
Compound (SMILES): CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c2CCCC3)CC1
InChIKey: ZPJLYUUNBMMRRQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.62, ALogP 1.52, HBA 4, HBD 3, PSA 130.88, QED 0.31
Compound (SMILES): N#Cc1cnc2cc(OCCCN3CCOCC3)c(OCCCN3CCOCC3)cc2c1Nc1ccc(Cl)cc1Cl
InChIKey: UVMATPOKMSKNET-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against human c-Src Kinase was measured using ELISA assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 600.55, ALogP 5.36, HBA 9, HBD 1, PSA 92.11, QED 0.28
Compound (SMILES): CN1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: SJGCOWWGOKCGAS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.65, ALogP 0.38, HBA 6, HBD 3, PSA 137.36, QED 0.26
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(C)(C)CC3)cccc12
InChIKey: JTOVETNIFDAZKZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 502.69, ALogP 2.25, HBA 5, HBD 3, PSA 134.12, QED 0.27
Compound (SMILES): Cc1cc(C)nc(N(C)c2ccc(C(C)C)cc2I)n1
InChIKey: ZHKMPZIOTNOMOD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 381.26, ALogP 4.59, HBA 3, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): CN(C)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: WCXPSMYVWFMUPT-FPYGCLRLSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 277.24, ALogP 1, HBA 6, HBD 2, PSA 127.7, QED 0.28
Compound (SMILES): COC(=O)c1nc2cc(CCNC[C@@H](C)c3c(-c4cc(C)cc(C)c4)[nH]c4ccc(C(C)(C)C(=O)N5CC6CCC5CC6)cc34)ccc2[nH]1
InChIKey: VUEWGUYETSYJTE-WPCLDFDBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 659.87, ALogP 7.73, HBA 5, HBD 3, PSA 103.11, QED 0.11
Compound (SMILES): CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: JVLBGBDQWIMMLO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 488.66, ALogP 1.86, HBA 5, HBD 3, PSA 134.12, QED 0.28
Compound (SMILES): O=C1/C(=C\c2c[nH]cn2)CCc2ccccc21
InChIKey: SEHNFQNDEFTGRO-XFFZJAGNSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: Inhibition of rat ovarian aromatase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 224.26, ALogP 2.62, HBA 2, HBD 1, PSA 45.75, QED 0.76
Compound (SMILES): O=C1/C(=C/c2cc[nH]n2)CCc2ccccc21
InChIKey: VYLLEPDOPRKCHB-PKNBQFBNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory activity against Cytochrome P450 19A1 using human placental microsomes.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 224.26, ALogP 2.62, HBA 2, HBD 1, PSA 45.75, QED 0.76
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(Cl)c2ccccc12
InChIKey: PKTRMJIQNXQJKK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 492.83, ALogP 5.36, HBA 4, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc(Br)c2ccccc12
InChIKey: LTYLABGSGXHAAP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 537.29, ALogP 5.47, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: BIDYRGOZWOVNRZ-BCQCSXDESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity against human matrix metalloprotease-3.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 484.59, ALogP 2.95, HBA 6, HBD 4, PSA 124.96, QED 0.22
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCN(C)CC2)nc1OCCOc1ncc(Br)cn1
InChIKey: NMHKNNATZNLGSX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 728.67, ALogP 5.14, HBA 12, HBD 1, PSA 141.13, QED 0.19
Compound (SMILES): Cc1nc(O)c2c(ccc3ccc(CNc4ccc5c(=O)n([C@@H](CCC(=O)O)C(=O)O)sc5c4)cc32)n1
InChIKey: BYMZVHOVULHHSA-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The compound was tested for inhibitory activity against thymidylate synthase (purified recombinant human gene) from Escherichia coli
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 518.55, ALogP 4.28, HBA 9, HBD 4, PSA 154.64, QED 0.22
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
InChIKey: JAEOCKSFMAVRDL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.37, ALogP 1.59, HBA 6, HBD 2, PSA 87.58, QED 0.83
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)OC
InChIKey: RHYUZGCQTPMLQM-VDTRYPPRSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Compound was tested for in vitro motilin receptor binding affinity
Measurement: IC50 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 758, ALogP 4.33, HBA 13, HBD 3, PSA 154.84, QED 0.29
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCCCCCCC3)cccc12
InChIKey: WLZXNPXGTBOBMW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 516.71, ALogP 2.79, HBA 5, HBD 3, PSA 134.12, QED 0.27
Compound (SMILES): CC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)NNS(N)(=O)=O)O[C@@H]1OC(C)(C)O[C@@H]12
InChIKey: TVYHKAMWADHYBX-WASRKXDBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase I (hCA I)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 367.38, ALogP -1.79, HBA 8, HBD 3, PSA 147.44, QED 0.5
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCCNC(=O)CC[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N2
InChIKey: HCAKHKDXYWOWSN-JZBFVKODSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 1413.05
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 225.1
Compound (SMILES): c1cncc(C2C3CCc4ccccc4C32)c1
InChIKey: QRKOWDMRFAGLGC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory activity against Cytochrome P450 19A1 using human placental microsomes.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 221.3, ALogP 3.53, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): O=C1/C(=C/c2c[nH]cn2)CCc2ccccc21
InChIKey: SEHNFQNDEFTGRO-YRNVUSSQSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: Inhibition of rat ovarian aromatase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 224.26, ALogP 2.62, HBA 2, HBD 1, PSA 45.75, QED 0.76
Compound (SMILES): O=C1/C(=C/c2cncs2)CCc2ccccc21
InChIKey: SKXWCPVLXHAWNA-YRNVUSSQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory activity against Cytochrome P450 19A1 using human placental microsomes.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 241.31, ALogP 3.36, HBA 3, HBD 0, PSA 29.96, QED 0.72
Compound (SMILES): Cc1csc(C(=O)C(CCCN=C(N)N)NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)n1
InChIKey: ALLMDIRYOKTDHH-YSTUSHMSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 553.69, ALogP 1.01, HBA 7, HBD 3, PSA 164.08, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1nc2ccccc2s1
InChIKey: ORLJEHHINDEMRP-PMVMPFDFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 589.72, ALogP 2.06, HBA 7, HBD 4, PSA 161.58, QED 0.12
Compound (SMILES): COc1c(C)c2c(c(O)c1CC1CC1(C)CCC(=O)O)C(=O)OC2
InChIKey: QVUZLDOXUBRWHS-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 334.37, ALogP 2.81, HBA 5, HBD 2, PSA 93.06, QED 0.78
Compound (SMILES): CCN(CC)C(C)(C)CNc1cc(-c2ccccc2)c(CC(C)C)nn1
InChIKey: ZUBBBWNIDMJBON-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 354.54, ALogP 4.87, HBA 4, HBD 1, PSA 41.05, QED 0.7
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1ccnc1N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: CETVCAHONSWCPC-YPCYPUGUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the binding affinity against thrombin
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 618.59
Compound (SMILES): Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)cc3c2c(=O)[nH]1
InChIKey: BRVFNEZMTRVUGW-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The compound was tested for inhibitory activity against thymidylate synthase (purified recombinant human gene) from Escherichia coli
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 500.51, ALogP 3.27, HBA 6, HBD 4, PSA 152.69, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)C/C=C\[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: UYUVJSRSLLBWOG-OTOQAYLJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 664.89, ALogP 5.2, HBA 6, HBD 5, PSA 145.86, QED 0.14
Compound (SMILES): CC(C)CC(=O)N[C@H](CSCC(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1)Cc1ccccc1
InChIKey: VEEQHWGKBJRMCG-KSTJSZMBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 668.95, ALogP 4.62, HBA 6, HBD 5, PSA 136.63, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1ccccn1
InChIKey: QXCKDSSZBUCQET-PMVMPFDFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 533.63, ALogP 0.85, HBA 6, HBD 4, PSA 161.58, QED 0.14
Compound (SMILES): CCOc1c(C(=O)NCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(Br)c2ccccc12
InChIKey: NCTMTTCLCOVETH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 550.42, ALogP 5.57, HBA 4, HBD 1, PSA 44.81, QED 0.42
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCCCCCC3)cccc12
InChIKey: VWQOOBFBRBXIHR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 502.69, ALogP 2.4, HBA 5, HBD 3, PSA 134.12, QED 0.27
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(C(=O)NNS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: SWRLPUGZUYBDEP-HZLHGAJGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase I (hCA I)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 367.38, ALogP -1.79, HBA 8, HBD 3, PSA 147.44, QED 0.5
Compound (SMILES): CC1(C)O[C@@H]2O[C@@H](C(=O)NS(N)(=O)=O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1
InChIKey: CMVQPMHZZYWANS-PLAGJLMLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase I (hCA I)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 352.37, ALogP -1.3, HBA 8, HBD 2, PSA 135.41, QED 0.63
Compound (SMILES): CC/C=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ILUXOOXAZQEODK-KXEZBXAJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 674.55, ALogP 10.04, HBA 3, HBD 1, PSA 32.7, QED 0.16
Compound (SMILES): CC(=O)/C(C)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: KRPOYUUBZXFYOJ-ZZXKWVIFSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 237.21, ALogP 2, HBA 5, HBD 2, PSA 100.67, QED 0.36
Compound (SMILES): CC(=O)C(=Cc1cc(O)c(O)c(C(F)(F)F)c1)C(C)=O
InChIKey: PRWDZYLKAFKVSU-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 288.22, ALogP 2.68, HBA 4, HBD 2, PSA 74.6, QED 0.39
Compound (SMILES): CC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O
InChIKey: UPMRZALMHVUCIN-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U2OS cells assessed as induction of beta-arrestin translocation after 5 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 265.22, ALogP 1.57, HBA 6, HBD 2, PSA 117.74, QED 0.21
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]c(C(F)(F)F)nc3c2)c1
InChIKey: XWSMFYRZZIFQGL-WUXOVTSDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 669.84, ALogP 8.96, HBA 3, HBD 3, PSA 76.81, QED 0.14
Compound (SMILES): CC[C@]12CCN(CC3CC3)[C@H](C(=O)c3ccc(O)cc31)[C@@H]2C
InChIKey: SEJUQQOPVAUETF-OYYNGEPBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): CN(C(=O)Cc1c(OCCN2CCCC2)ccc2ccccc12)C1CCCCC1
InChIKey: BYITXUHTWHZPHI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Tested in vitro for binding affinity against Opioid receptor kappa 1
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.56, ALogP 4.65, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1
InChIKey: XZPQRIJZBKZROM-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards bovine dopamine D1 receptor by [3H]-SCH- 23390 displacement.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 373.88, ALogP 3.18, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccc(F)cc3F)CC2)cc(Br)c2ccccc12
InChIKey: CYWMNGWSZLCDHE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.38, ALogP 4.44, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: ZXXKPIAHQXQGAL-CMPYQDEGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 805.03, ALogP 6.47, HBA 7, HBD 5, PSA 162.93, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: UYKUVULSCYIZLX-DMCFQTOFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 680.89, ALogP 4.6, HBA 7, HBD 5, PSA 162.93, QED 0.14
Compound (SMILES): CC(C)C[C@H](CC(O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
InChIKey: RPXFRUUIWVNBON-VOBZKXRJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 745.06, ALogP 6.39, HBA 7, HBD 6, PSA 166.09, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)CC(O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: HCCVTCQDLKKKOQ-RJJXMMBCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 773.03, ALogP 6.07, HBA 7, HBD 6, PSA 166.09, QED 0.07
Compound (SMILES): O=C1CCCC(=O)C1C(=O)c1ccccc1
InChIKey: QMNFICMPAXFAPC-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: In vitro inhibition of 4-hydroxyphenylpyruvate dioxygenase obtained from purified pig liver by enol-borate method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 216.24, ALogP 1.81, HBA 3, HBD 0, PSA 51.21, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)CC1OC1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: ISCXAZPFTZSBGC-HXHNTATGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 680.89, ALogP 4.41, HBA 7, HBD 5, PSA 158.39, QED 0.15
Compound (SMILES): CCN(CC)C(C)(C)CNc1cc(-c2ccccc2)c(C)nn1
InChIKey: RICIEMFKTSVTMJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 312.46, ALogP 3.98, HBA 4, HBD 1, PSA 41.05, QED 0.84
Compound (SMILES): O=C1CCCC(=O)C1C(=O)C1CC1
InChIKey: DYVQTUZCXQZYGL-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of 4-hydroxyphenylpyruvate dioxygenase of purified pig liver by enol-borate method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 180.2, ALogP 0.9, HBA 3, HBD 0, PSA 51.21, QED 0.59
Compound (SMILES): CC(C)C(=O)C1C(=O)CCCC1=O
InChIKey: UITLXUDOVHAVGM-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of 4-hydroxyphenylpyruvate dioxygenase of purified pig liver by enol-borate method
Measurement: IC50 = 93300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 182.22, ALogP 1.15, HBA 3, HBD 0, PSA 51.21, QED 0.6
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: XZPQRIJZBKZROM-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards bovine dopamine D1 receptor by [3H]-SCH- 23390 displacement.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 373.88, ALogP 3.18, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): Cc1nc(C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)sc1CCO
InChIKey: OFNBWUOTBUVGEV-FKBYEOEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 597.74, ALogP 0.54, HBA 8, HBD 4, PSA 184.31, QED 0.11
Compound (SMILES): CCOc1c(C(=O)NCCN2CCN(c3ccccn3)CC2)cc(Br)c2ccccc12
InChIKey: IRUKZAGWAZWZBI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 483.41, ALogP 3.95, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): O=C1c2ccccc2CCC1C(O)c1cnccn1
InChIKey: JESMDNSOILZYSB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using rat testicular microsomes.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 1.96, HBA 4, HBD 1, PSA 63.08, QED 0.89
Compound (SMILES): c1ccc2c(c1)CCC1C(c3ccsc3)C21
InChIKey: LFQRCKYTAFAFTL-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using rat testicular microsomes.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 226.34, ALogP 4.19, HBA 1, HBD 0, PSA 0, QED 0.68
Compound (SMILES): COc1c(C)c2c(c(O)c1CC#CCCCC(=O)O)C(=O)OC2
InChIKey: ZSMGFWALLKCURX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 318.33, ALogP 2.18, HBA 5, HBD 2, PSA 93.06, QED 0.49
Compound (SMILES): CNC(=O)[C@H](CCCN)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: IGWLPPHUCLZWTC-TWOQFEAHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity against human matrix metalloprotease-3.
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 408.5, ALogP -0.15, HBA 6, HBD 6, PSA 153.78, QED 0.21
Compound (SMILES): COc1cccc([C@H]2[C@@H](NCc3ccccc3OC)C3CCN2CC3)c1
InChIKey: BTWXSVJGGMEXOC-VXKWHMMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory concentration for displacement of [3H]-Substance P (SP) in human IM-9 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.48, ALogP 3.63, HBA 4, HBD 1, PSA 33.73, QED 0.86
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1c1cccc(Cl)c1
InChIKey: LAUJLFDPPWBXRV-SFTDATJTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory concentration for displacement of [3H]-Substance P (SP) in human IM-9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.9, ALogP 4.27, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): COc1c(C)c2c(c(O)c1CSCCCC(=O)O)C(=O)OC2
InChIKey: ZARBRKPGRSOJRQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 326.37, ALogP 2.48, HBA 6, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): COc1ccccc1CN[C@@H]1C2CCN(CC2)[C@H]1c1ccccc1
InChIKey: JUQHUETWINQXRD-RTWAWAEBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory concentration for displacement of [3H]-Substance P (SP) in human IM-9 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 322.45, ALogP 3.62, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): COc1c(C)c2c(c(O)c1CSCCC(=O)O)C(=O)OC2
InChIKey: BUZWMDXPOUNAOE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 312.34, ALogP 2.09, HBA 6, HBD 2, PSA 93.06, QED 0.61
Compound (SMILES): COc1c(C)c2c(c(O)c1CC1C(F)(F)C1(C)CCC(=O)O)C(=O)OC2
InChIKey: SHJCHUDCPAFOOE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 370.35, ALogP 3.06, HBA 5, HBD 2, PSA 93.06, QED 0.75
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CC[C@@H](c2ccccc2)[C@H](NC(=O)OC(C)(C)C)C1=O)C(C)C
InChIKey: NGAMTYRGAORJLD-NGTAMTFRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 713.02, ALogP 6.85, HBA 6, HBD 4, PSA 137.07, QED 0.12
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@@H]2CCN(Cc3ccccc3)C2)cc1Cl
InChIKey: QBCMSAVCLXLVLP-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards bovine dopamine D1 receptor by [3H]-SCH- 23390 displacement.
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): COc1cc(N(C)C(C)=O)c(Cl)cc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1
InChIKey: PCPQHGBAGOWPLH-GOSISDBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards bovine dopamine D1 receptor by [3H]-SCH- 23390 displacement.
Measurement: Ki = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 429.95, ALogP 3.58, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): COc1cc(NC(C)=O)c(Cl)cc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: FUZBDAGWGHASHR-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards bovine dopamine D1 receptor by [3H]-SCH- 23390 displacement.
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 415.92, ALogP 3.56, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)[S+]([O-])C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: VJRWDANKAOYHTI-BSCFMPMISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 791.07, ALogP 5.61, HBA 7, HBD 5, PSA 168.92, QED 0.09
Compound (SMILES): COc1c(C)c2c(c(O)c1CC1C(Br)(Br)C1(C)CCC(=O)O)C(=O)OC2
InChIKey: VOXXYPLPEPDDIH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 492.16, ALogP 3.91, HBA 5, HBD 2, PSA 93.06, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1nc2c(s1)CCC2
InChIKey: HGZAKQZABFGBLF-BVSLBCMMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 579.73, ALogP 1.4, HBA 7, HBD 4, PSA 161.58, QED 0.14
Compound (SMILES): Ic1ccc(Cc2noc(CCc3c[nH]cn3)n2)cc1
InChIKey: PKZARFFVLHBTER-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against H3 receptor in rat cerebral cortex membranes was evaluated using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 380.19, ALogP 2.77, HBA 4, HBD 1, PSA 67.6, QED 0.69
Compound (SMILES): CCN1CCCC1Nc1cc(-c2ccccc2)c(C)nn1
InChIKey: RWNSPFPQGFLIIM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 282.39, ALogP 3.31, HBA 4, HBD 1, PSA 41.05, QED 0.93
Compound (SMILES): CCCc1cc(NCC(C)(C)N(CC)CC)nnc1-c1ccccc1O
InChIKey: OQGSFPZZJWUOST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 356.51, ALogP 4.33, HBA 5, HBD 2, PSA 61.28, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)CCC(O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: PIQSUFGENXCHSJ-UBKSBJNYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 682.9, ALogP 4.6, HBA 7, HBD 6, PSA 166.09, QED 0.11
Compound (SMILES): CC(C)C[C@H](CC(O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
InChIKey: KJXIVEFMZUQCCF-STEUZRHDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 739.01, ALogP 5.87, HBA 7, HBD 6, PSA 166.09, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)CCC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: NTIKUUZBRPMLQJ-XLEWBJRTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 666.9, ALogP 5.42, HBA 6, HBD 5, PSA 145.86, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@@H](O)C(CC1CCCCC1)NC(=O)CC1OC1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN)c1
InChIKey: BGLONCDHOHFGQS-ZZXXGQFBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 749.99, ALogP 4.79, HBA 8, HBD 6, PSA 184.41, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@@H](O)C(CC1CCCCC1)NC(=O)CC1OC1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: FGLRBWJRHKMZBP-PVRPMRCRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 720.95, ALogP 5.33, HBA 7, HBD 5, PSA 158.39, QED 0.13
Compound (SMILES): OCCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: IZLWIMJQGROQDC-OJZPPULMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 707.54, ALogP 8.07, HBA 6, HBD 2, PSA 74.52, QED 0.08
Compound (SMILES): COCCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: OQWSJMKIRIAGDH-XVDWRUNBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 721.57, ALogP 8.72, HBA 6, HBD 1, PSA 63.52, QED 0.08
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COC(=O)NS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: KDTJHPXXHVKVNX-SKNMHBRKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase I (hCA I)
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 382.39, ALogP -0.69, HBA 9, HBD 2, PSA 144.64, QED 0.65
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccn3)CC2)cc(Br)c2ccccc12
InChIKey: KDPMUYMEKOJROI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 469.38, ALogP 3.56, HBA 5, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): O=Cc1cc(O)c(O)c(C=O)c1
InChIKey: YZJVWIUMDDXVEA-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 166.13, ALogP 0.72, HBA 4, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): N#Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: JRBDMOJXCREXNN-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 180.12, ALogP 0.88, HBA 5, HBD 2, PSA 107.39, QED 0.38
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3C)CC2)cc(Br)c2ccccc12
InChIKey: SATOYXZJVAZVKU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 516.87, ALogP 5.12, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): COc1c(C)c2c(c(O)c1CC#CCCC(=O)O)C(=O)OC2
InChIKey: XDCFAYJKDQAAPK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 304.3, ALogP 1.79, HBA 5, HBD 2, PSA 93.06, QED 0.65
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccc3C#N)CC2)cc(Br)c2ccccc12
InChIKey: BRPYNELBFAAPRA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.41, ALogP 4.03, HBA 5, HBD 1, PSA 68.6, QED 0.56
Compound (SMILES): Cn1c(C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)nc2ccccc21
InChIKey: XRXUBCLWSQSKHT-GVUKDKGQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 558.68, ALogP 2.2, HBA 7, HBD 2, PSA 130.63, QED 0.27
Compound (SMILES): Cn1c(C(=O)[C@H](CC2CCCN(C(=N)N)C2)NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)nc2ccccc21
InChIKey: AGXPUGADDPTAMM-NDXUQKKJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 626.76, ALogP 2.07, HBA 7, HBD 3, PSA 157.72, QED 0.19
Compound (SMILES): Clc1ccc(Cc2nc(CCc3c[nH]cn3)no2)cc1
InChIKey: KXAGFJFAXLVAPY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against H3 receptor in rat cerebral cortex membranes was evaluated using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 288.74, ALogP 2.82, HBA 4, HBD 1, PSA 67.6, QED 0.78