lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BHSURCCZOBVHJJ-KMHRMNHMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BHSURCCZOBVHJJ-NWOHMYAQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]- ]DAMGO binding to mu receptor from rat brain membrane
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: YPPRCUDGBIDEFW-PEAOEFARSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was tested for its binding affinity against opioid receptor delta using [3H]DPDPE as radioligand.
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 937.13, ALogP 0.33, HBA 12, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): N#Cc1ccc(CCCC2CCN(C[C@H]3CN([C@H](CC4CCC4)C(=O)O)C[C@@H]3c3cccc(F)c3)CC2)cc1
InChIKey: QTLUMMWDPFWBSS-JIZBBPSKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 531.72, ALogP 6.09, HBA 4, HBD 1, PSA 67.57, QED 0.38
Compound (SMILES): CCC(O)CN1CCC(c2ccccc2)CC1
InChIKey: CZOVPNVTVNILDM-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 233.35, ALogP 2.64, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): c1ccc(C2CCN(C3CCCCC3)CC2)cc1
InChIKey: ZMFMOZGIQRPJEA-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 243.39, ALogP 4.2, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3C2CCCCC2O)C1O5
InChIKey: PRBAOLRYUCHRBV-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.46, ALogP 1.42, HBA 6, HBD 3, PSA 90.23, QED 0.68
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCC(=O)NCC(=O)Nc1cccc2c1CC(N1CCC(c3ccccc3)CC1)C(O)C2
InChIKey: MKLZFMZXCXWTSP-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 662.86, ALogP 2.29, HBA 7, HBD 6, PSA 151.9, QED 0.15
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)Nc1cccc2c1CC(N1CCC(c3ccccc3)CC1)C(O)C2
InChIKey: VBSAHTODVWLUOD-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 548.75, ALogP 4.06, HBA 5, HBD 4, PSA 93.7, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AVBFNLYOPJPZEI-WZZBYECKSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1177.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QUZMYPLJMRSVNO-QKYGLRJUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1207.35
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: OMBXIIQERBKCSZ-FAOMPSFFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 506.71, ALogP 6.22, HBA 3, HBD 1, PSA 43.78, QED 0.39
Compound (SMILES): OC1CCCCC1N1CC=C(c2ccc(Cl)cc2)CC1
InChIKey: OPBZGCRRDODBBI-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 291.82, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BHSURCCZOBVHJJ-FHYMNYCVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was tested for its binding affinity against opioid receptor delta using [3H]DPDPE as radioligand.
Measurement: Ki = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: UTZUXRKYGNWFEH-CHEANQQOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was tested for its binding affinity against opioid receptor delta using [3H]DPDPE as radioligand.
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 895.05, ALogP -0.84, HBA 12, HBD 11, PSA 329.92, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MDSJXQSTLDAWPJ-BZTRNYIDSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 987.03, ALogP -5.11, HBA 15, HBD 15, PSA 437.2, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IAOMGILQPSPQLL-LRWVGQOJSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 1183.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YPUCFTGWMZGQOP-HBYLIZNHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1201.35
Compound (SMILES): N=C(c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)c(F)c1)N1CCCCC1
InChIKey: BELHPEGCCJLMFZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 527.5, ALogP 6.39, HBA 4, HBD 2, PSA 74.01, QED 0.18
Compound (SMILES): O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CCC(O)c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: DMEZRLWWNBWQGR-HCKVQAOWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 526.67, ALogP 5.46, HBA 4, HBD 2, PSA 64.01, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(C)c2C)[C@H](C)C(=O)O)cc1
InChIKey: SBGOQSTZRRKRNE-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.49, ALogP 2.98, HBA 5, HBD 1, PSA 93.14, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)NO)cc1
InChIKey: FXGZVAIJFYNQLJ-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 529.53, ALogP 2.64, HBA 9, HBD 2, PSA 157.54, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](Cc2cncn2Cc2ccccc2)C(=O)NO)cc1
InChIKey: BZYXZGKXFWVKHJ-RUZDIDTESA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 564.62, ALogP 2.98, HBA 9, HBD 2, PSA 132.22, QED 0.21
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N3CCOCC3)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: DZVITLXDZRGFHH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 475.5, ALogP 4.52, HBA 5, HBD 2, PSA 83.24, QED 0.34
Compound (SMILES): CN1CCN=C1c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)c(F)c1
InChIKey: FBHMZKMWVJUMTC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 433.42, ALogP 3.04, HBA 7, HBD 1, PSA 88.3, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: BJLULXOJBOTMRW-JQEOTOMTSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1282.38
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-n3ccnc3CN(C)C)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: DPLRRZRCKVWXJJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 546.63, ALogP 4.38, HBA 8, HBD 1, PSA 102.12, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O
InChIKey: IMCKLTBRRFNHER-BEFCUUIGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1165.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QGRPHFYBOWUWIR-CNACRSBCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 1150.3
Compound (SMILES): CC1CN(C2CCCCC2O)CCN1c1ccccc1
InChIKey: IKPMULIIVRGEMT-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 274.41, ALogP 2.5, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): OC1CCCCC1N1CCN(c2ccccc2)CC1
InChIKey: BAAMFQVLPJYVQQ-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 260.38, ALogP 2.11, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): O=C(O)CCC(=O)Nc1cccc2c1CC(N1CCC(c3ccccc3)CC1)C(O)C2
InChIKey: FAPSTNUVDQHIDG-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.53, ALogP 3.2, HBA 4, HBD 3, PSA 89.87, QED 0.67
Compound (SMILES): O=C(O)CCC(=O)Nc1cccc2c1CC(O)C(N1CCC(c3ccccc3)CC1)C2
InChIKey: FTNZXCUYADYBPU-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.53, ALogP 3.2, HBA 4, HBD 3, PSA 89.87, QED 0.67
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN(C)C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: MTGLNKLJXIUNBV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.02, ALogP 7.11, HBA 4, HBD 1, PSA 50.16, QED 0.26
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCCCC3=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: CUTANGMRMSUZJF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 520.59, ALogP 4.65, HBA 6, HBD 1, PSA 101.37, QED 0.41
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCCCCC3=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: ZXKNBSZODQJHEJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 534.61, ALogP 5.04, HBA 6, HBD 1, PSA 101.37, QED 0.39
Compound (SMILES): CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(=O)O
InChIKey: KPQTVIWBNKRVSR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR alpha ligand binding domain
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 565.61, ALogP 8.78, HBA 3, HBD 2, PSA 69.64, QED 0.2
Compound (SMILES): O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CCC3(c4ccc(F)cc4)OCCO3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: VEKWSXMVPJSWQF-MAJWKWKESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 568.71, ALogP 5.63, HBA 5, HBD 1, PSA 62.24, QED 0.38
Compound (SMILES): CC(=O)OC1CCCCC1N1CCC(c2ccccc2)CC1
InChIKey: WBRYRGYPAAEGHD-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.43, ALogP 3.74, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ADMAZQATDKMRSV-UVHAUATQSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1212.37
Compound (SMILES): OC1CCCCC1N1CCC(CCCC2CCN(C3CCCCC3O)CC2)CC1
InChIKey: OTKJKWJZVZDXKV-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.66, ALogP 4.19, HBA 4, HBD 2, PSA 46.94, QED 0.69
Compound (SMILES): OC1CCCCC1N1CCCCC1
InChIKey: UXCABTUQGBBPPF-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 183.29, ALogP 1.78, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): C#CC[C@H](C(=O)O)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)cc1
InChIKey: XSGMYYRQCKIGLA-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 417.44, ALogP 2.09, HBA 6, HBD 1, PSA 102.37, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2cccs2)C(=O)NO)cc1
InChIKey: WYASSUWCQDRFKH-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 515.44, ALogP 4.37, HBA 6, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)OCc2ccccc2)C(=O)NO)cc1
InChIKey: MURCYVRSVCQMAG-XMMPIXPASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 585.64, ALogP 3.2, HBA 9, HBD 3, PSA 152.73, QED 0.16
Compound (SMILES): COCCN(C)C(=N)c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2F)c(F)c1
InChIKey: LSDMCWHOXLHTBD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 477.52, ALogP 4.77, HBA 5, HBD 2, PSA 83.24, QED 0.3
Compound (SMILES): N=C(c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)c(F)c1)N1CCCCC1
InChIKey: MTYNQJDXFWWIDO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 461.48, ALogP 4.16, HBA 6, HBD 2, PSA 99.79, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)[C@@H](C)O)C(C)C
InChIKey: LDYIXZHJHMQGIP-ZQDMALHKSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1212.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: COFTYEBEOOYCDC-KTHKGSMISA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1196.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SQQZSWBNZZDEAJ-ILJNECBNSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I-Tyr10] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells
Measurement: Ki = 76.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1170.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
InChIKey: PIQQHPOAZHBIEA-PBVGSPBOSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1312.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NOKKZRSVASGCQI-RAQPVFQPSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1205.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AELFDJJEWJFRCY-TWXQROBUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1231.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ADMNTXLMQOPPLS-GYKWQRMCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1125.25
Compound (SMILES): OC[C@H]1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)CC2)C1
InChIKey: JFNQWJIRYFURGB-BMGDILEWSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 289.42, ALogP 2.39, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CCC(CO)c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: NMMHDJMVQJIRJO-KMXYOEAISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 540.7, ALogP 5.5, HBA 4, HBD 2, PSA 64.01, QED 0.37
Compound (SMILES): OC1CN(C2CCCCC2O)CCC1c1ccccc1
InChIKey: AEJPSRCZMAVQAQ-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 275.39, ALogP 2.14, HBA 3, HBD 2, PSA 43.7, QED 0.87
Compound (SMILES): OC1CCCCC1N1CC=C(c2ccccc2)CC1
InChIKey: NJNHOOFGKCHIFQ-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: FKXFKQBEFHBWQP-NPBSGPTKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 542.69, ALogP 6.77, HBA 3, HBD 1, PSA 43.78, QED 0.34
Compound (SMILES): NC(N)=NC[C@H](N)C(=O)O
InChIKey: XNBJHKABANTVCP-REOHCLBHSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 146.15, ALogP -2.33, HBA 3, HBD 4, PSA 127.72, QED 0.26
Compound (SMILES): CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)Nc2cccc(C#N)c2)cc1)C(=O)O
InChIKey: VETZYZSDTFDNPF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR alpha ligand binding domain
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 521.73, ALogP 7.34, HBA 4, HBD 2, PSA 93.43, QED 0.23
Compound (SMILES): CC(=O)OCCN1CCC(c2ccccc2)CC1
InChIKey: QBDIYFWFWFIESK-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 247.34, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): C[N+]1(CCO)CCC(c2ccccc2)CC1
InChIKey: AULNTOCWDZOTAB-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 220.34, ALogP 2, HBA 1, HBD 1, PSA 20.23, QED 0.77
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCCC3=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: QVUACNWZUHIGTM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 506.56, ALogP 4.26, HBA 6, HBD 1, PSA 101.37, QED 0.44
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCOCC3=O)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: RSFAKFNRGNVKNY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.46, ALogP 4.23, HBA 5, HBD 1, PSA 76.46, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)N(CCCCC2CCCCC2)CCc2ccc(SC(C)(C)C(=O)O)cc2)cc1[N+](=O)[O-]
InChIKey: LRLDBAWAMQJEFB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR alpha ligand binding domain
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 555.74, ALogP 7.69, HBA 5, HBD 2, PSA 112.78, QED 0.11
Compound (SMILES): CCC(CN1CCC(c2ccccc2)CC1)OC(C)=O
InChIKey: WZWWRGJFRJLXDC-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 275.39, ALogP 3.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): OC1CCCCC1N1CCC(Cc2ccccc2)CC1
InChIKey: ZENDJZOIUGRXAX-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 273.42, ALogP 3.24, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Nc1cccc2c1CC(N1CCC(c3ccccc3)CC1)C(O)C2
InChIKey: CELYMPNBUOGKMD-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 322.45, ALogP 2.98, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): Nc1cccc2c1CC(O)C(N1CCC(c3ccccc3)CC1)C2
InChIKey: RDNZGIFRHJCAOF-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 322.45, ALogP 2.98, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): C=CCOc1ccc2ccc(CN([C@H](Cc3cccs3)C(=O)NO)S(=O)(=O)c3ccc(OC)cc3)cc2c1
InChIKey: DLRBDUYQEBDGHZ-HHHXNRCGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 552.67, ALogP 4.78, HBA 7, HBD 2, PSA 105.17, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2cccc2)[C@H](Cc2cccs2)C(=O)NO)cc1
InChIKey: XBULSDYSTODIEW-LJQANCHMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 449.55, ALogP 2.37, HBA 7, HBD 2, PSA 100.87, QED 0.37
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C(=N)N(C)C)c2)n(-c2cc3ccccc3cc2F)n1
InChIKey: CUJLYSLKCQYOMP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 415.47, ALogP 4.61, HBA 4, HBD 2, PSA 74.01, QED 0.38
Compound (SMILES): Cc1cc(C(=O)Nc2cc(C(=N)N(C)C)cs2)n(-c2cc3ccccc3cc2F)n1
InChIKey: JZTGNBBYFWVIKI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 421.5, ALogP 4.67, HBA 5, HBD 2, PSA 74.01, QED 0.37
Compound (SMILES): CCCN(C)C(=N)c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2F)c(F)c1
InChIKey: FHAXBTLFNDNWOB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 461.52, ALogP 5.53, HBA 4, HBD 2, PSA 74.01, QED 0.29
Compound (SMILES): O[C@@H]1[C@H](O)CCC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: CPFZIDAWUZVSDF-ZACQAIPSSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 275.39, ALogP 2.14, HBA 3, HBD 2, PSA 43.7, QED 0.87
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-IAGOWNOFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(CCCN3CCN(c4cccc(Cl)c4)CC3)c3ccccc32)cc1
InChIKey: RMNIFYDDXMZEBG-NHFJDJAPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 488.03, ALogP 5.45, HBA 4, HBD 0, PSA 36.02, QED 0.42
Compound (SMILES): OCCN1CCC(c2ccccc2)CC1
InChIKey: MCZUBQLMYYFSGO-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 1.86, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc(C2CCN(C3CCCCC3O)CC2)cc1
InChIKey: OKILAXUENZZTKR-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 304.39, ALogP 3.08, HBA 4, HBD 1, PSA 66.61, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cccc(B(O)O)c1
InChIKey: ZNRGSYUVFVNSAW-UHFFFAOYSA-N
Target: Subtilisin BL (SINGLE PROTEIN), Bacillus lentus
UniProt: P29599
Assay: Competitive inhibition of Subtilisin BL wild type enzyme from Bacillus lentus
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 166.93
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: FXGWYXPHUQWSQF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 577.66, ALogP 5.2, HBA 7, HBD 1, PSA 115.2, QED 0.3
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN(C)C)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: VTIFDOBLLNTLSJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 495.03, ALogP 6.97, HBA 4, HBD 1, PSA 50.16, QED 0.28
Compound (SMILES): OC1CCCCC1N1CCC(C2CCCCC2)CC1
InChIKey: VQLVHYIOCYCAQV-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 265.44, ALogP 3.58, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CCC(O)C[N+]1(C)CCC(c2ccccc2)CC1
InChIKey: OKBFMJPYDMYYTA-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 248.39, ALogP 2.78, HBA 1, HBD 1, PSA 20.23, QED 0.81
Compound (SMILES): CC(=O)OC1CCCCC1[N+]1(C)CCC(c2ccccc2)CC1
InChIKey: FWAOTPDCPOLQQM-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.47, ALogP 3.88, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C2CCCCC2O)CCC341
InChIKey: ROOIUTBGPBWDFU-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 383.49, ALogP 2.17, HBA 5, HBD 2, PSA 62.16, QED 0.77
Compound (SMILES): SC1CCCCC1N1CCC(c2ccccc2)CC1
InChIKey: PPWUMXAOGCUDIG-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.46, ALogP 4.11, HBA 2, HBD 1, PSA 3.24, QED 0.8
Compound (SMILES): O=C(O)CN[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CC1CCNCC1)C(=O)c1nccs1
InChIKey: QFBJIZXHKQTLTR-KBEVGPIXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin with respect to Argatroban
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 597.78, ALogP 2.94, HBA 8, HBD 5, PSA 149.52, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](Cc2ccc(Br)s2)C(=O)O)cc1
InChIKey: BQAQHEGGOUOLCB-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 554.44, ALogP 4.13, HBA 7, HBD 1, PSA 102.37, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(C)c([N+](=O)[O-])c2)[C@H](Cc2cccs2)C(=O)NO)cc1
InChIKey: MRYVXNUFJHOKEZ-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 505.57, ALogP 3.28, HBA 8, HBD 2, PSA 139.08, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2cccs2)C(=O)NO)cc1
InChIKey: DWEHCHRUPXDJPZ-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 582.54, ALogP 5.1, HBA 6, HBD 2, PSA 95.94, QED 0.21
Compound (SMILES): COc1ccc(CSC[C@H](C(=O)NO)N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: MQUGICLVQVICKY-HSZRJFAPSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 560.65, ALogP 3.43, HBA 9, HBD 2, PSA 123.63, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)OCc2ccccc2Cl)C(=O)NO)cc1
InChIKey: GDPDEHNSRMALGQ-XMMPIXPASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 620.08, ALogP 3.85, HBA 9, HBD 3, PSA 152.73, QED 0.15
Compound (SMILES): Cc1ccc(C(=O)O)cc1
InChIKey: LPNBBFKOUUSUDB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 136.15, ALogP 1.69, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-n3ccnc3CN)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: ZJRHNZQKYOYSNO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 458.47, ALogP 4.51, HBA 6, HBD 2, PSA 90.76, QED 0.41
Compound (SMILES): Cc1cc(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)n(-c2cc3ccccc3cc2F)n1
InChIKey: CGXQQRVFJODRKM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 502.53, ALogP 3.83, HBA 7, HBD 2, PSA 132.86, QED 0.38
Compound (SMILES): OC1CCCCC1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: PTDHBHVYNLQEDV-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 318.42, ALogP 1.84, HBA 5, HBD 1, PSA 45.17, QED 0.92
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MMCUMDIVZPUKGD-VDKOWYNTSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1415.62
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IAOMGILQPSPQLL-VQRFHUEFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1183.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IAOMGILQPSPQLL-FPJUVOCISA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1183.28
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: SFNJKKWRQWUNJB-AWJLRTIGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 560.68, ALogP 6.91, HBA 3, HBD 1, PSA 43.78, QED 0.3
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(CCCN3CCN(c4cccc(Cl)c4)CC3)c3ccccc32)cc1
InChIKey: RMNIFYDDXMZEBG-OOAXWGSJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus
Measurement: Ki = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 488.03, ALogP 5.45, HBA 4, HBD 0, PSA 36.02, QED 0.42
Compound (SMILES): O=C1/C(=C\c2cccs2)c2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: AFHGICYMZHHOKC-CLCOLTQESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus
Measurement: Ki = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 464.03, ALogP 5.5, HBA 4, HBD 0, PSA 26.79, QED 0.45
Compound (SMILES): O=C1/C(=C/c2ccccc2)c2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: SVSXJEHCGDMBTP-LHLOQNFPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 458, ALogP 5.44, HBA 3, HBD 0, PSA 26.79, QED 0.46
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1OP(=O)(O)O
InChIKey: MCKAJXMRULSUKI-UZAAGFTCSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat IP3R1 expressed in chicken DT40 cells assessed as induction of Ca2+ release
Measurement: EC50 = 8634 nM (pChEMBL 5.059999942779541)
Descriptors: MW 340.11, ALogP -3.6, HBA 8, HBD 8, PSA 214.44, QED 0.23
Compound (SMILES): CC1(c2ccccc2)CCCN(C2CCCCC2O)C1
InChIKey: CHDGYEXWXKDCQL-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.42, ALogP 3.34, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H](N2CCC(c3ccccc3)CC2)[C@H](O)C1
InChIKey: COXOYXRGCYKRBB-XUVXKRRUSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 315.5, ALogP 4.44, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: CZNWHUFRZNZRGS-OJDZSJEKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 488.72, ALogP 6.08, HBA 3, HBD 1, PSA 43.78, QED 0.42
Compound (SMILES): CCCC(=O)OC1CCCCC1N1CCC(c2ccccc2)CC1
InChIKey: UVOLQEBBDSSQSE-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 329.48, ALogP 4.52, HBA 3, HBD 0, PSA 29.54, QED 0.74